2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

C20H21ClN2OS2 — CID 59072821

IUPAC2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCc1cc2c(=S)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIInChI=1S/C20H21ClN2OS2/c1-3-4-5-15-10-16-18(25)17(12-23(2)20(16)26-15)19(24)22-11-13-6-8-14(21)9-7-13/h6-10,12H,3-5,11H2,1-2H3,(H,22,24)
InChIKeyGTWSTGMJFWOAMG-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.90
Rot. Bonds6

About 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide

2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (PubChem CID 59072821) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
PubChem CID59072821
Molecular FormulaC20H21ClN2OS2
Molecular Weight404.99 g/mol
Exact Mass404.08
IUPAC Name2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCc1cc2c(=S)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1
InChIInChI=1S/C20H21ClN2OS2/c1-3-4-5-15-10-16-18(25)17(12-23(2)20(16)26-15)19(24)22-11-13-6-8-14(21)9-7-13/h6-10,12H,3-5,11H2,1-2H3,(H,22,24)
InChIKeyGTWSTGMJFWOAMG-UHFFFAOYSA-N
XLogP5.90
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 10201418
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
N-[(4-chlorophenyl)methyl]-2-iodo-7-propan-2-yl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 10278781
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-4-oxo-7-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide
CID 6482396
N-[(4-chlorophenyl)methyl]-2-[[3-(ethoxyamino)-2-oxopropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 91316836
N-[(4-chlorophenyl)methyl]-2-[[[(2R)-2-hydroxy-2-pyridin-2-ylethyl]amino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 142869701
N-[(4-chlorophenyl)methyl]-2-[[(3R)-3-hydroxy-3-phenylpropoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283366
N-[(4-chlorophenyl)methyl]-2-[[(2R)-2-hydroxy-3-(2-methylphenoxy)propoxy]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11785823
N-[(4-chlorophenyl)methyl]-2-[[[2-(furan-3-yl)-2-hydroxyethyl]-methylamino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 11283149
methyl 4-[(1S)-2-[[5-[(4-chlorophenyl)methylcarbamoyl]-7-methyl-4-oxothieno[2,3-b]pyridin-2-yl]methoxy]-1-hydroxyethyl]benzoate
CID 11410133
N-[(4-chlorophenyl)methyl]-7-ethyl-2-(4-hydroxybut-2-ynyl)-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 70106442
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (CID 59072821) is 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is CCCCc1cc2c(=S)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1.
What is the InChIKey of 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is GTWSTGMJFWOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-3-4-5-15-10-16-18(25)17(12-23(2)20(16)26-15)19(24)22-11-13-6-8-14(21)9-7-13/h6-10,12H,3-5,11H2,1-2H3,(H,22,24).
What are the key properties of 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 404.99 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59072821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).