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101130-32-9 | [1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-(2-phenylethenyl)-, (E)- (9CI)
CAS No: 101130-32-9 Catalog No: AG0003SQ MDL No:
Product Description
Catalog Number:
AG0003SQ
Chemical Name:
[1]Benzothieno[2,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-(2-phenylethenyl)-, (E)- (9CI)
CAS Number:
101130-32-9
Molecular Formula:
C18H15ClN2S
Molecular Weight:
326.8431
IUPAC Name:
4-chloro-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
InChI:
InChI=1S/C18H15ClN2S/c19-17-16-13-8-4-5-9-14(13)22-18(16)21-15(20-17)11-10-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2/b11-10+
InChI Key:
SKYDOBRKNVJEAO-ZHACJKMWSA-N
SMILES:
Clc1nc(/C=C/c2ccccc2)nc2c1c1CCCCc1s2
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
326.064g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
326.842g/mol
Monoisotopic Mass:
326.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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