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

C22H18ClN3O2S — CID 1003890

IUPAC3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIInChI=1S/C22H18ClN3O2S/c1-28-16-4-2-3-14(11-16)18-10-9-17-19(24)20(29-22(17)26-18)21(27)25-12-13-5-7-15(23)8-6-13/h2-11H,12,24H2,1H3,(H,25,27)
InChIKeyRXFRPDBUNFLLMH-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.14
Rot. Bonds5

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

3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 1003890) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID1003890
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIInChI=1S/C22H18ClN3O2S/c1-28-16-4-2-3-14(11-16)18-10-9-17-19(24)20(29-22(17)26-18)21(27)25-12-13-5-7-15(23)8-6-13/h2-11H,12,24H2,1H3,(H,25,27)
InChIKeyRXFRPDBUNFLLMH-UHFFFAOYSA-N
XLogP5.14
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 1003890) is 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1.
What is the InChIKey of 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is RXFRPDBUNFLLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-28-16-4-2-3-14(11-16)18-10-9-17-19(24)20(29-22(17)26-18)21(27)25-12-13-5-7-15(23)8-6-13/h2-11H,12,24H2,1H3,(H,25,27).
What are the key properties of 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 423.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-chlorophenyl)methyl]-6-(3-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 1003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).