(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

C18H20N2O4S — CID 51706241

IUPAC(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
SMILESNC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCC2
InChIInChI=1S/C18H20N2O4S/c19-15(21)14-10-2-1-3-11(10)25-17(14)20-16(22)12-8-4-6-9(7-5-8)13(12)18(23)24/h4,6,8-9,12-13H,1-3,5,7H2,(H2,19,21)(H,20,22)(H,23,24)/t8-,9+,12-,13+/m1/s1
InChIKeyDWNPCGOXOJWVSG-DTVLGXAZSA-N
MW360.44 g/mol
LogP2.19
Rot. Bonds4

About (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

(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 (PubChem CID 51706241) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51706241
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(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
SMILESNC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCC2
InChIInChI=1S/C18H20N2O4S/c19-15(21)14-10-2-1-3-11(10)25-17(14)20-16(22)12-8-4-6-9(7-5-8)13(12)18(23)24/h4,6,8-9,12-13H,1-3,5,7H2,(H2,19,21)(H,20,22)(H,23,24)/t8-,9+,12-,13+/m1/s1
InChIKeyDWNPCGOXOJWVSG-DTVLGXAZSA-N
XLogP2.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722217
3-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17378780
(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,2S,3S,4R)-3-[(3-propan-2-yloxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98300841
(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
(1R,2S,3R,4R)-3-[[(6R)-6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98299997
(1R,2R,3S,4R)-3-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 124719649
(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
(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
(1R,2S,3R,4S)-3-[(3-propan-2-yloxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 51706305
(1R,2S,3R,4S)-3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11906855
(1R,2S,3R,4S)-3-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100695830

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2CC3)sc2c1CCC2.
What is the InChIKey of (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?
The InChIKey is DWNPCGOXOJWVSG-DTVLGXAZSA-N. The full InChI is InChI=1S/C18H20N2O4S/c19-15(21)14-10-2-1-3-11(10)25-17(14)20-16(22)12-8-4-6-9(7-5-8)13(12)18(23)24/h4,6,8-9,12-13H,1-3,5,7H2,(H2,19,21)(H,20,22)(H,23,24)/t8-,9+,12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51706241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).