N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

C24H20N2O4S — CID 42388329

IUPACN-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCCC2
InChIInChI=1S/C24H20N2O4S/c1-25-22(28)20-15-8-4-5-9-19(15)31-23(20)26-21(27)17-12-16-14-7-3-2-6-13(14)10-11-18(16)30-24(17)29/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,25,28)(H,26,27)
InChIKeyVOJFXTKUNODBIG-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.50
Rot. Bonds3

About N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide

N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 42388329) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID42388329
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC NameN-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCCC2
InChIInChI=1S/C24H20N2O4S/c1-25-22(28)20-15-8-4-5-9-19(15)31-23(20)26-21(27)17-12-16-14-7-3-2-6-13(14)10-11-18(16)30-24(17)29/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,25,28)(H,26,27)
InChIKeyVOJFXTKUNODBIG-UHFFFAOYSA-N
XLogP4.50
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45124723
methyl 6-ethyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4166017
ethyl 6-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4577197
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
ethyl 5-methyl-2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132763
2-[(3-methoxynaphthalene-2-carbonyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475040
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473
2-[(2-iodobenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18561003
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
7-(2-hydroxyethyl)-6-imino-N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 18821916
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide (CID 42388329) is N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is CNC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCCC2.
What is the InChIKey of N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is VOJFXTKUNODBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-25-22(28)20-15-8-4-5-9-19(15)31-23(20)26-21(27)17-12-16-14-7-3-2-6-13(14)10-11-18(16)30-24(17)29/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide?
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 42388329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).