(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C23H32N2O4S — CID 27527054

IUPAC(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1
InChIInChI=1S/C23H32N2O4S/c1-3-16-12(2)30-22(19(16)21(27)24-15-6-4-5-7-15)25-20(26)17-13-8-10-14(11-9-13)18(17)23(28)29/h13-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13?,14?,17-,18-/m1/s1
InChIKeyFPNWZPLAVVKTCI-VKYMVXLJSA-N
MW432.59 g/mol
LogP4.37
Rot. Bonds6

About (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 27527054) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID27527054
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1
InChIInChI=1S/C23H32N2O4S/c1-3-16-12(2)30-22(19(16)21(27)24-15-6-4-5-7-15)25-20(26)17-13-8-10-14(11-9-13)18(17)23(28)29/h13-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13?,14?,17-,18-/m1/s1
InChIKeyFPNWZPLAVVKTCI-VKYMVXLJSA-N
XLogP4.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
4-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 6465710
(1R,6S)-6-[[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27522733
(1S,2R,3S,4S)-3-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51019270
(1R,2R,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124717241
3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17377206
(1R,2S,3R,4S)-3-[[3-(cyclopentylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51705925
N-[3-(cyclohexylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]-1-ethylpyrazole-3-carboxamide
CID 17373078
3-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 4118856
(1R,2R,3S,4R)-3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124714125
N-[3-(cyclopropylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 17173725
2-[[3-[(4-chlorophenyl)carbamoyl]-4-ethyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17377477

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 27527054) is (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is CCc1c(C)sc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)c1C(=O)NC1CCCC1.
What is the InChIKey of (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FPNWZPLAVVKTCI-VKYMVXLJSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-3-16-12(2)30-22(19(16)21(27)24-15-6-4-5-7-15)25-20(26)17-13-8-10-14(11-9-13)18(17)23(28)29/h13-15,17-18H,3-11H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13?,14?,17-,18-/m1/s1.
What are the key properties of (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 432.59 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[3-(cyclopentylcarbamoyl)-4-ethyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 27527054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).