N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide

C22H19N3O3S — CID 3106356

IUPACN-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
SMILESN#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C22H19N3O3S/c23-13-16-15-9-4-5-11-18(15)29-22(16)25-20(19(26)14-7-2-1-3-8-14)24-21(27)17-10-6-12-28-17/h1-3,6-8,10,12,20,25H,4-5,9,11H2,(H,24,27)
InChIKeyPZGISYNEUDOIKE-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.14
Rot. Bonds6

About N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide

N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide (PubChem CID 3106356) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
PubChem CID3106356
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
SMILESN#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2
InChIInChI=1S/C22H19N3O3S/c23-13-16-15-9-4-5-11-18(15)29-22(16)25-20(19(26)14-7-2-1-3-8-14)24-21(27)17-10-6-12-28-17/h1-3,6-8,10,12,20,25H,4-5,9,11H2,(H,24,27)
InChIKeyPZGISYNEUDOIKE-UHFFFAOYSA-N
XLogP4.14
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[1-(furan-2-carbonylamino)-2-oxo-2-phenylethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3852585
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2441320
N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 7024999
2-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl]acetamide
CID 7032437
2-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1051845
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(R)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755856
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[[(S)-furan-2-yl(phenyl)methyl]amino]propanamide
CID 8755854
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 3501252
N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 3142690
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide (CID 3106356) is N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide is N#Cc1c(NC(NC(=O)c2ccco2)C(=O)c2ccccc2)sc2c1CCCC2.
What is the InChIKey of N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide?
The InChIKey is PZGISYNEUDOIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c23-13-16-15-9-4-5-11-18(15)29-22(16)25-20(19(26)14-7-2-1-3-8-14)24-21(27)17-10-6-12-28-17/h1-3,6-8,10,12,20,25H,4-5,9,11H2,(H,24,27).
What are the key properties of N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide?
N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 3106356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).