4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate

C21H23N2O4S- — CID 7297066

IUPAC4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
SMILESCc1ccc(NC(=O)c2c(NC(=O)CCC(=O)[O-])sc3c2CC[C@H](C)C3)cc1
InChIInChI=1S/C21H24N2O4S/c1-12-3-6-14(7-4-12)22-20(27)19-15-8-5-13(2)11-16(15)28-21(19)23-17(24)9-10-18(25)26/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t13-/m0/s1
InChIKeyZLSPPEQDOMNSIA-ZDUSSCGKSA-M
MW399.49 g/mol
LogP2.90
Rot. Bonds6

About 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate

4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 7297066) has the molecular formula C21H23N2O4S- and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
PubChem CID7297066
Molecular FormulaC21H23N2O4S-
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
SMILESCc1ccc(NC(=O)c2c(NC(=O)CCC(=O)[O-])sc3c2CC[C@H](C)C3)cc1
InChIInChI=1S/C21H24N2O4S/c1-12-3-6-14(7-4-12)22-20(27)19-15-8-5-13(2)11-16(15)28-21(19)23-17(24)9-10-18(25)26/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t13-/m0/s1
InChIKeyZLSPPEQDOMNSIA-ZDUSSCGKSA-M
XLogP2.90
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
4-[[(6S)-3-[(4-ethoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047362
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 4205100
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526484
2-acetamido-N-(4-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3597995
(6S)-6-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7280664
6-methyl-2-[[2-[[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4843659

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate (CID 7297066) is 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate is Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)[O-])sc3c2CC[C@H](C)C3)cc1.
What is the InChIKey of 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is ZLSPPEQDOMNSIA-ZDUSSCGKSA-M. The full InChI is InChI=1S/C21H24N2O4S/c1-12-3-6-14(7-4-12)22-20(27)19-15-8-5-13(2)11-16(15)28-21(19)23-17(24)9-10-18(25)26/h3-4,6-7,13H,5,8-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t13-/m0/s1.
What are the key properties of 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 399.49 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 7297066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).