2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C21H18ClN5O2S2 — CID 155537488

IUPAC2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=S)Nc1cccnc1)C2
InChIInChI=1S/C21H18ClN5O2S2/c22-15-6-2-1-5-13(15)19(29)26-20-17(18(23)28)14-7-9-27(11-16(14)31-20)21(30)25-12-4-3-8-24-10-12/h1-6,8,10H,7,9,11H2,(H2,23,28)(H,25,30)(H,26,29)
InChIKeyWVDMQAUUZOGUQI-UHFFFAOYSA-N
MW472.00 g/mol
LogP3.90
Rot. Bonds4

About 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 155537488) has the molecular formula C21H18ClN5O2S2 and a molecular weight of 472.00 g/mol. Its IUPAC name is 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
PubChem CID155537488
Molecular FormulaC21H18ClN5O2S2
Molecular Weight472.00 g/mol
Exact Mass471.06
IUPAC Name2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=S)Nc1cccnc1)C2
InChIInChI=1S/C21H18ClN5O2S2/c22-15-6-2-1-5-13(15)19(29)26-20-17(18(23)28)14-7-9-27(11-16(14)31-20)21(30)25-12-4-3-8-24-10-12/h1-6,8,10H,7,9,11H2,(H2,23,28)(H,25,30)(H,26,29)
InChIKeyWVDMQAUUZOGUQI-UHFFFAOYSA-N
XLogP3.90
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.00
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 155537488) is 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCN(C(=S)Nc1cccnc1)C2.
What is the InChIKey of 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
The InChIKey is WVDMQAUUZOGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S2/c22-15-6-2-1-5-13(15)19(29)26-20-17(18(23)28)14-7-9-27(11-16(14)31-20)21(30)25-12-4-3-8-24-10-12/h1-6,8,10H,7,9,11H2,(H2,23,28)(H,25,30)(H,26,29).
What are the key properties of 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?
2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 472.00 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorobenzoyl)amino]-6-(pyridin-3-ylcarbamothioyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 155537488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).