N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide

C31H20Cl2IN5O4S2 — CID 160855736

IUPACN-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2s1.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2sc(I)cc2c1=O
InChIInChI=1S/C16H10ClN3O2S.C15H10ClIN2O2S/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16;16-9-3-1-8(2-4-9)6-18-14(21)11-7-19-15-10(13(11)20)5-12(17)22-15/h1-5,8H,7H2,(H,19,22)(H,20,21);1-5,7H,6H2,(H,18,21)(H,19,20)
InChIKeySJVCDQGGECZILW-UHFFFAOYSA-N
MW788.48 g/mol
LogP6.82
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide

N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide (PubChem CID 160855736) has the molecular formula C31H20Cl2IN5O4S2 and a molecular weight of 788.48 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
PubChem CID160855736
Molecular FormulaC31H20Cl2IN5O4S2
Molecular Weight788.48 g/mol
Exact Mass786.94
IUPAC NameN-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2s1.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2sc(I)cc2c1=O
InChIInChI=1S/C16H10ClN3O2S.C15H10ClIN2O2S/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16;16-9-3-1-8(2-4-9)6-18-14(21)11-7-19-15-10(13(11)20)5-12(17)22-15/h1-5,8H,7H2,(H,19,22)(H,20,21);1-5,7H,6H2,(H,18,21)(H,19,20)
InChIKeySJVCDQGGECZILW-UHFFFAOYSA-N
XLogP6.82
TPSA147.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.48
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide (CID 160855736) is N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide is N#Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c[nH]c2s1.O=C(NCc1ccc(Cl)cc1)c1c[nH]c2sc(I)cc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is SJVCDQGGECZILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S.C15H10ClIN2O2S/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16;16-9-3-1-8(2-4-9)6-18-14(21)11-7-19-15-10(13(11)20)5-12(17)22-15/h1-5,8H,7H2,(H,19,22)(H,20,21);1-5,7H,6H2,(H,18,21)(H,19,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 788.48 g/mol, XLogP of 6.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-cyano-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide;N-[(4-chlorophenyl)methyl]-2-iodo-4-oxo-7H-thieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 160855736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).