N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide

C31H29ClN4O3S — CID 11421771

IUPACN-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC(NCc3ccccn3)c3ccccc3)sc21
InChIInChI=1S/C31H29ClN4O3S/c1-36-18-27(30(38)35-16-21-10-12-23(32)13-11-21)29(37)26-15-25(40-31(26)36)19-39-20-28(22-7-3-2-4-8-22)34-17-24-9-5-6-14-33-24/h2-15,18,28,34H,16-17,19-20H2,1H3,(H,35,38)
InChIKeyWPXPLJWFWJQNNY-UHFFFAOYSA-N
MW573.12 g/mol
LogP5.63
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 11421771) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
PubChem CID11421771
Molecular FormulaC31H29ClN4O3S
Molecular Weight573.12 g/mol
Exact Mass572.16
IUPAC NameN-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC(NCc3ccccn3)c3ccccc3)sc21
InChIInChI=1S/C31H29ClN4O3S/c1-36-18-27(30(38)35-16-21-10-12-23(32)13-11-21)29(37)26-15-25(40-31(26)36)19-39-20-28(22-7-3-2-4-8-22)34-17-24-9-5-6-14-33-24/h2-15,18,28,34H,16-17,19-20H2,1H3,(H,35,38)
InChIKeyWPXPLJWFWJQNNY-UHFFFAOYSA-N
XLogP5.63
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide (CID 11421771) is N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(COCC(NCc3ccccn3)c3ccccc3)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is WPXPLJWFWJQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-36-18-27(30(38)35-16-21-10-12-23(32)13-11-21)29(37)26-15-25(40-31(26)36)19-39-20-28(22-7-3-2-4-8-22)34-17-24-9-5-6-14-33-24/h2-15,18,28,34H,16-17,19-20H2,1H3,(H,35,38).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 573.12 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 11421771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).