cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C19H24N2O4S — CID 27520568

IUPACcis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CC1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2
InChIInChI=1S/C19H24N2O4S/c22-16(11-4-1-2-5-12(11)19(24)25)21-18-15(17(23)20-10-8-9-10)13-6-3-7-14(13)26-18/h10-12H,1-9H2,(H,20,23)(H,21,22)(H,24,25)/t11-,12+/m1/s1
InChIKeyWKSIYLJMSIUWGQ-NEPJUHHUSA-N
MW376.48 g/mol
LogP2.96
Rot. Bonds5

About cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 27520568) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID27520568
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Namecis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CC1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2
InChIInChI=1S/C19H24N2O4S/c22-16(11-4-1-2-5-12(11)19(24)25)21-18-15(17(23)20-10-8-9-10)13-6-3-7-14(13)26-18/h10-12H,1-9H2,(H,20,23)(H,21,22)(H,24,25)/t11-,12+/m1/s1
InChIKeyWKSIYLJMSIUWGQ-NEPJUHHUSA-N
XLogP2.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17377086
trans-(1R,2R)-2-[[(6R)-3-(cyclohexylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124715019
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
(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
(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
N-cyclopropyl-2-(3,3-dicyclopropylprop-2-enoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 71935001
2-[[3-[(4-tert-butylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 135187040
(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
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715487
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,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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 27520568) is cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NC1CC1)c1c(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)sc2c1CCC2.
What is the InChIKey of cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is WKSIYLJMSIUWGQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24N2O4S/c22-16(11-4-1-2-5-12(11)19(24)25)21-18-15(17(23)20-10-8-9-10)13-6-3-7-14(13)26-18/h10-12H,1-9H2,(H,20,23)(H,21,22)(H,24,25)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 376.48 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3-(cyclopropylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 27520568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).