4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid

C25H24N2O3S — CID 91071588

IUPAC4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(Cn2ccc3sc(C)c(C(=O)NC(C)c4ccc(C(=O)O)cc4)c32)cc1
InChIInChI=1S/C25H24N2O3S/c1-15-4-6-18(7-5-15)14-27-13-12-21-23(27)22(17(3)31-21)24(28)26-16(2)19-8-10-20(11-9-19)25(29)30/h4-13,16H,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyNPIUQSVQOVEXMN-UHFFFAOYSA-N
MW432.55 g/mol
LogP5.56
Rot. Bonds6

About 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 91071588) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID91071588
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCc1ccc(Cn2ccc3sc(C)c(C(=O)NC(C)c4ccc(C(=O)O)cc4)c32)cc1
InChIInChI=1S/C25H24N2O3S/c1-15-4-6-18(7-5-15)14-27-13-12-21-23(27)22(17(3)31-21)24(28)26-16(2)19-8-10-20(11-9-19)25(29)30/h4-13,16H,14H2,1-3H3,(H,26,28)(H,29,30)
InChIKeyNPIUQSVQOVEXMN-UHFFFAOYSA-N
XLogP5.56
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
1-[(4-methylphenyl)methyl]-N-[(1S)-1-[4-(oxocarbamoyl)phenyl]ethyl]pyrrolo[2,3-c]pyridine-7-carboxamide
CID 88984558
4-[1-[[2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid;4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 158758183
4-[1-[[4-[(3-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 56667574
4-methyl-N-[3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 93306639
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methylbenzamide
CID 51857347
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]pyrrolo[2,3-g][1,2]benzoxazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772759
4-[(1S)-1-[[2,5-dichloro-4-[[4-(trifluoromethyl)phenyl]methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid
CID 45141385
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772051
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid (CID 91071588) is 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid is Cc1ccc(Cn2ccc3sc(C)c(C(=O)NC(C)c4ccc(C(=O)O)cc4)c32)cc1.
What is the InChIKey of 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NPIUQSVQOVEXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-15-4-6-18(7-5-15)14-27-13-12-21-23(27)22(17(3)31-21)24(28)26-16(2)19-8-10-20(11-9-19)25(29)30/h4-13,16H,14H2,1-3H3,(H,26,28)(H,29,30).
What are the key properties of 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 432.55 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-methyl-4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 91071588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).