[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

C33H31ClN4O3S — CID 23744119

IUPAC[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)c(N)c23)c1
InChIInChI=1S/C33H31ClN4O3S/c1-20-9-10-22(34)17-27(20)37-13-15-38(16-14-37)33(39)31-30(35)29-25(24-18-23(40-2)11-12-28(24)41-3)19-26(36-32(29)42-31)21-7-5-4-6-8-21/h4-12,17-19H,13-16,35H2,1-3H3
InChIKeyYBXXPJAYNOHDGV-UHFFFAOYSA-N
MW599.16 g/mol
LogP7.15
Rot. Bonds6

About [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone

[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 23744119) has the molecular formula C33H31ClN4O3S and a molecular weight of 599.16 g/mol. Its IUPAC name is [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID23744119
Molecular FormulaC33H31ClN4O3S
Molecular Weight599.16 g/mol
Exact Mass598.18
IUPAC Name[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)c(N)c23)c1
InChIInChI=1S/C33H31ClN4O3S/c1-20-9-10-22(34)17-27(20)37-13-15-38(16-14-37)33(39)31-30(35)29-25(24-18-23(40-2)11-12-28(24)41-3)19-26(36-32(29)42-31)21-7-5-4-6-8-21/h4-12,17-19H,13-16,35H2,1-3H3
InChIKeyYBXXPJAYNOHDGV-UHFFFAOYSA-N
XLogP7.15
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.16
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 23744115
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 23943389
(3-amino-4,6-diphenylthieno[2,3-b]pyridin-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 23915429
[3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 1147313
(3-amino-6-phenylthieno[2,3-b]pyridin-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 23971348
4-[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
CID 53296726
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
3-amino-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3165794
[3-amino-4-(2,3-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-phenothiazin-10-ylmethanone
CID 3265834
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
ethyl 3-amino-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 1040515

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone (CID 23744119) is [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)c(N)c23)c1.
What is the InChIKey of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is YBXXPJAYNOHDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O3S/c1-20-9-10-22(34)17-27(20)37-13-15-38(16-14-37)33(39)31-30(35)29-25(24-18-23(40-2)11-12-28(24)41-3)19-26(36-32(29)42-31)21-7-5-4-6-8-21/h4-12,17-19H,13-16,35H2,1-3H3.
What are the key properties of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone?
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 599.16 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23744119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).