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

C19H19ClN2O2S2 — CID 10201418

IUPACN-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(CCCO)sc21
InChIInChI=1S/C19H19ClN2O2S2/c1-22-11-16(18(24)21-10-12-4-6-13(20)7-5-12)17(25)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,24)
InChIKeyQDZHKHSFECCBMS-UHFFFAOYSA-N
MW406.96 g/mol
LogP4.48
Rot. Bonds6

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

N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (PubChem CID 10201418) has the molecular formula C19H19ClN2O2S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
PubChem CID10201418
Molecular FormulaC19H19ClN2O2S2
Molecular Weight406.96 g/mol
Exact Mass406.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
SMILESCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(CCCO)sc21
InChIInChI=1S/C19H19ClN2O2S2/c1-22-11-16(18(24)21-10-12-4-6-13(20)7-5-12)17(25)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,24)
InChIKeyQDZHKHSFECCBMS-UHFFFAOYSA-N
XLogP4.48
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-[(4-chlorophenyl)methyl]-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide
CID 59072821
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-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]-2,2-bis(hydroxymethyl)-7-(3-hydroxypropyl)-10-sulfanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
CID 18753144
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-[[(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-2-pyridin-2-ylethyl]amino]methyl]-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 142869701
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]-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]-7-methyl-4-oxo-2-[[2-phenyl-2-(pyridin-2-ylmethylamino)ethoxy]methyl]thieno[2,3-b]pyridine-5-carboxamide
CID 11421771

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide (CID 10201418) is N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=S)c2cc(CCCO)sc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is QDZHKHSFECCBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2S2/c1-22-11-16(18(24)21-10-12-4-6-13(20)7-5-12)17(25)15-9-14(3-2-8-23)26-19(15)22/h4-7,9,11,23H,2-3,8,10H2,1H3,(H,21,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide?
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 406.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-7-methyl-4-sulfanylidenethieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 10201418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).