2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C21H21N3O3S — CID 60585829

IUPAC2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2ccc(=O)c3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C21H21N3O3S/c22-20(27)19-14-7-2-1-3-9-17(14)28-21(19)23-18(26)12-24-11-10-16(25)13-6-4-5-8-15(13)24/h4-6,8,10-11H,1-3,7,9,12H2,(H2,22,27)(H,23,26)
InChIKeyAWEKFDKWEHLBOM-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.07
Rot. Bonds4

About 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 60585829) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID60585829
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cn2ccc(=O)c3ccccc32)sc2c1CCCCC2
InChIInChI=1S/C21H21N3O3S/c22-20(27)19-14-7-2-1-3-9-17(14)28-21(19)23-18(26)12-24-11-10-16(25)13-6-4-5-8-15(13)24/h4-6,8,10-11H,1-3,7,9,12H2,(H2,22,27)(H,23,26)
InChIKeyAWEKFDKWEHLBOM-UHFFFAOYSA-N
XLogP3.07
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38934612
ethyl 2-[[2-(3-formylindol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2198330
2-[[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2416076
2-[[2-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46481999
2-[[2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 84571305
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759636
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8552837
2-[[2-(3-cyano-1,2,4-triazol-4-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51317358
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775686

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 60585829) is 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cn2ccc(=O)c3ccccc32)sc2c1CCCCC2.
What is the InChIKey of 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is AWEKFDKWEHLBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c22-20(27)19-14-7-2-1-3-9-17(14)28-21(19)23-18(26)12-24-11-10-16(25)13-6-4-5-8-15(13)24/h4-6,8,10-11H,1-3,7,9,12H2,(H2,22,27)(H,23,26).
What are the key properties of 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-oxoquinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 60585829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).