3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C24H28N2O4S — CID 4657018

IUPAC3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-11(2)13-4-6-14(7-5-13)17-12(3)31-23(20(17)21(25)27)26-22(28)18-15-8-9-16(10-15)19(18)24(29)30/h4-7,11,15-16,18-19H,8-10H2,1-3H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyMBOLDLZMRHTSIC-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.63
Rot. Bonds6

About 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4657018) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4657018
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C24H28N2O4S/c1-11(2)13-4-6-14(7-5-13)17-12(3)31-23(20(17)21(25)27)26-22(28)18-15-8-9-16(10-15)19(18)24(29)30/h4-7,11,15-16,18-19H,8-10H2,1-3H3,(H2,25,27)(H,26,28)(H,29,30)
InChIKeyMBOLDLZMRHTSIC-UHFFFAOYSA-N
XLogP4.63
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
N-[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]oxolane-2-carboxamide
CID 17173891
(1S,2R,3S,4S)-3-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580865
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylate
CID 73135709
(E)-4-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]amino]-2-methyl-4-oxobut-2-enoic acid
CID 998159
cis-(1R,2S)-2-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27522314
methyl 2-(cyclopropanecarbonylamino)-5-methyl-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 5183064
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
(1R,2R,3R,4S)-3-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223499
(1S,2S,3S,4S)-3-[(3-carbamoyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98286457
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4657018) is 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is Cc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MBOLDLZMRHTSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-11(2)13-4-6-14(7-5-13)17-12(3)31-23(20(17)21(25)27)26-22(28)18-15-8-9-16(10-15)19(18)24(29)30/h4-7,11,15-16,18-19H,8-10H2,1-3H3,(H2,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 440.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4657018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).