N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

C23H23N3O4S — CID 7024999

IUPACN-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C23H23N3O4S/c1-13-8-10-14(11-9-13)19(27)21(25-22(29)16-6-4-12-30-16)26-23-18(20(24)28)15-5-2-3-7-17(15)31-23/h4,6,8-12,21,26H,2-3,5,7H2,1H3,(H2,24,28)(H,25,29)/t21-/m0/s1
InChIKeyCAOIKVCYBDFTHC-NRFANRHFSA-N
MW437.52 g/mol
LogP3.68
Rot. Bonds7

About N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide

N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide (PubChem CID 7024999) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
PubChem CID7024999
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIInChI=1S/C23H23N3O4S/c1-13-8-10-14(11-9-13)19(27)21(25-22(29)16-6-4-12-30-16)26-23-18(20(24)28)15-5-2-3-7-17(15)31-23/h4,6,8-12,21,26H,2-3,5,7H2,1H3,(H2,24,28)(H,25,29)/t21-/m0/s1
InChIKeyCAOIKVCYBDFTHC-NRFANRHFSA-N
XLogP3.68
TPSA114.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide with MolForge

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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-[[(1R)-1-benzamido-2-oxo-2-phenylethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1051845
N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 3106356
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
N-[(1R)-1-(4-ethylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1348306
N-[(1S)-1-(4-ethylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1348307
ethyl 2-[[(1R)-2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2302548
N-[1-(3-chloro-2-methylanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 2892617
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
N-[1-(3-iodoanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 2892418
N-[(1S)-1-(3-chloroanilino)-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1120897
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 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) is N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is Cc1ccc(C(=O)[C@@H](NC(=O)c2ccco2)Nc2sc3c(c2C(N)=O)CCCC3)cc1.
What is the InChIKey of N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
The InChIKey is CAOIKVCYBDFTHC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-13-8-10-14(11-9-13)19(27)21(25-22(29)16-6-4-12-30-16)26-23-18(20(24)28)15-5-2-3-7-17(15)31-23/h4,6,8-12,21,26H,2-3,5,7H2,1H3,(H2,24,28)(H,25,29)/t21-/m0/s1.
What are the key properties of N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide?
N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 7024999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).