(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C24H30N2O4S — CID 98300349

IUPAC(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(NC1CCCC1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCCC2
InChIInChI=1S/C24H30N2O4S/c27-21(18-13-9-11-14(12-10-13)19(18)24(29)30)26-23-20(16-7-3-4-8-17(16)31-23)22(28)25-15-5-1-2-6-15/h9,11,13-15,18-19H,1-8,10,12H2,(H,25,28)(H,26,27)(H,29,30)/t13-,14-,18-,19-/m0/s1
InChIKeyJMKVAGWENNYPEH-LSOMNZGLSA-N
MW442.58 g/mol
LogP4.15
Rot. Bonds5

About (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 98300349) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID98300349
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Name(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(NC1CCCC1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCCC2
InChIInChI=1S/C24H30N2O4S/c27-21(18-13-9-11-14(12-10-13)19(18)24(29)30)26-23-20(16-7-3-4-8-17(16)31-23)22(28)25-15-5-1-2-6-15/h9,11,13-15,18-19H,1-8,10,12H2,(H,25,28)(H,26,27)(H,29,30)/t13-,14-,18-,19-/m0/s1
InChIKeyJMKVAGWENNYPEH-LSOMNZGLSA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377046
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98300419
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706229
(1R,2R,3S,4R)-3-[[(6R)-3-(cyclopropylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124713967
(1R,2S,3R,4S)-3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706241
3-[[3-(cyclopentylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17377036
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712654
(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98300402
(1S,2S,3R,4R)-3-[[3-(cyclohexylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27527005
3-[[3-(cyclohexylcarbamoyl)-4,5-dimethylthiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 17377206
3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17377131
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 98300349) is (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(NC1CCCC1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2CC3)sc2c1CCCC2.
What is the InChIKey of (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is JMKVAGWENNYPEH-LSOMNZGLSA-N. The full InChI is InChI=1S/C24H30N2O4S/c27-21(18-13-9-11-14(12-10-13)19(18)24(29)30)26-23-20(16-7-3-4-8-17(16)31-23)22(28)25-15-5-1-2-6-15/h9,11,13-15,18-19H,1-8,10,12H2,(H,25,28)(H,26,27)(H,29,30)/t13-,14-,18-,19-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 442.58 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 98300349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).