4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

C24H30N2O4S — CID 4205100

IUPAC4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C24H30N2O4S/c1-14-5-8-16(9-6-14)25-22(30)21-17-10-7-15(24(2,3)4)13-18(17)31-23(21)26-19(27)11-12-20(28)29/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyYMSMHRMJYSMFAV-UHFFFAOYSA-N
MW442.58 g/mol
LogP5.26
Rot. Bonds6

About 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid

4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (PubChem CID 4205100) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
PubChem CID4205100
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C24H30N2O4S/c1-14-5-8-16(9-6-14)25-22(30)21-17-10-7-15(24(2,3)4)13-18(17)31-23(21)26-19(27)11-12-20(28)29/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,25,30)(H,26,27)(H,28,29)
InChIKeyYMSMHRMJYSMFAV-UHFFFAOYSA-N
XLogP5.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

N-(4-bromophenyl)-6-tert-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4286441
(6R)-6-tert-butyl-2-[(2-chloroacetyl)amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126123743
4-[[6-tert-butyl-3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 17377059
N-(4-bromophenyl)-6-tert-butyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3470356
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
4-[[6-tert-butyl-3-[(2-ethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 3455752
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
6-tert-butyl-2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4564693
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
6-tert-butyl-N-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3292412
2-[[2-(benzylamino)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3703327
(6S)-6-tert-butyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124531311

Frequently Asked Questions

What is the IUPAC name of 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid (CID 4205100) is 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is Cc1ccc(NC(=O)c2c(NC(=O)CCC(=O)O)sc3c2CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YMSMHRMJYSMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-14-5-8-16(9-6-14)25-22(30)21-17-10-7-15(24(2,3)4)13-18(17)31-23(21)26-19(27)11-12-20(28)29/h5-6,8-9,15H,7,10-13H2,1-4H3,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid?
4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 442.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 4205100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).