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

C32H29ClN4O3S — CID 23744115

IUPAC[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c(N)c23)c1
InChIInChI=1S/C32H29ClN4O3S/c1-39-23-11-12-27(40-2)24(18-23)25-19-26(20-7-4-3-5-8-20)35-31-28(25)29(34)30(41-31)32(38)37-15-13-36(14-16-37)22-10-6-9-21(33)17-22/h3-12,17-19H,13-16,34H2,1-2H3
InChIKeyUJOWAAZXYYVNRM-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.85
Rot. Bonds6

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

[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 23744115) has the molecular formula C32H29ClN4O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID23744115
Molecular FormulaC32H29ClN4O3S
Molecular Weight585.13 g/mol
Exact Mass584.16
IUPAC Name[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c(N)c23)c1
InChIInChI=1S/C32H29ClN4O3S/c1-39-23-11-12-27(40-2)24(18-23)25-19-26(20-7-4-3-5-8-20)35-31-28(25)29(34)30(41-31)32(38)37-15-13-36(14-16-37)22-10-6-9-21(33)17-22/h3-12,17-19H,13-16,34H2,1-2H3
InChIKeyUJOWAAZXYYVNRM-UHFFFAOYSA-N
XLogP6.85
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.85
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-phenylpiperazin-1-yl)methanone
CID 23943389
[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
[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
(3-amino-4,6-diphenylthieno[2,3-b]pyridin-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 23915429
[3-amino-4-(2,3-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-phenothiazin-10-ylmethanone
CID 3265834
[3-(2,5-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 121084114
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 4001728
3-amino-N-(2,5-dichlorophenyl)-6-(4-methoxyphenyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3129336
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
CID 44821884
3-amino-N-(2,5-dimethoxyphenyl)-4-(2-methoxyphenyl)-6-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 3165794
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(2,4-dimethoxyphenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 42665729

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 23744115) is [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)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-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is COc1ccc(OC)c(-c2cc(-c3ccccc3)nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)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-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is UJOWAAZXYYVNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3S/c1-39-23-11-12-27(40-2)24(18-23)25-19-26(20-7-4-3-5-8-20)35-31-28(25)29(34)30(41-31)32(38)37-15-13-36(14-16-37)22-10-6-9-21(33)17-22/h3-12,17-19H,13-16,34H2,1-2H3.
What are the key properties of [3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[3-amino-4-(2,5-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 585.13 g/mol, XLogP of 6.85, 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-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 23744115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).