3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide

C29H24ClN3O2S — CID 2241218

IUPAC3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)cc1
InChIInChI=1S/C29H24ClN3O2S/c1-35-22-13-9-19(10-14-22)23-17-24(20-7-11-21(30)12-8-20)33-29-25(23)26(31)27(36-29)28(34)32-16-15-18-5-3-2-4-6-18/h2-14,17H,15-16,31H2,1H3,(H,32,34)
InChIKeyIIAHXRDXAMWXOE-UHFFFAOYSA-N
MW514.05 g/mol
LogP6.85
Rot. Bonds7

About 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2241218) has the molecular formula C29H24ClN3O2S and a molecular weight of 514.05 g/mol. Its IUPAC name is 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID2241218
Molecular FormulaC29H24ClN3O2S
Molecular Weight514.05 g/mol
Exact Mass513.13
IUPAC Name3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)cc1
InChIInChI=1S/C29H24ClN3O2S/c1-35-22-13-9-19(10-14-22)23-17-24(20-7-11-21(30)12-8-20)33-29-25(23)26(31)27(36-29)28(34)32-16-15-18-5-3-2-4-6-18/h2-14,17H,15-16,31H2,1H3,(H,32,34)
InChIKeyIIAHXRDXAMWXOE-UHFFFAOYSA-N
XLogP6.85
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2241218) is 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)NCCc4ccccc4)c(N)c23)cc1.
What is the InChIKey of 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is IIAHXRDXAMWXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O2S/c1-35-22-13-9-19(10-14-22)23-17-24(20-7-11-21(30)12-8-20)33-29-25(23)26(31)27(36-29)28(34)32-16-15-18-5-3-2-4-6-18/h2-14,17H,15-16,31H2,1H3,(H,32,34).
What are the key properties of 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-chlorophenyl)-4-(4-methoxyphenyl)-N-(2-phenylethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2241218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).