(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

C18H19NO5S — CID 11906855

IUPAC(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
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)sc2c1CCC2
InChIInChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)/t8-,9+,12-,13+/m1/s1
InChIKeyOREQBSAEMUMLFL-DTVLGXAZSA-N
MW361.42 g/mol
LogP2.48
Rot. Bonds4

About (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

(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 (PubChem CID 11906855) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11906855
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(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
SMILESCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)sc2c1CCC2
InChIInChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)/t8-,9+,12-,13+/m1/s1
InChIKeyOREQBSAEMUMLFL-DTVLGXAZSA-N
XLogP2.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555767
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905544
(1R,2S,3R,4R)-3-[(3-ethoxycarbonyl-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98294156
(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,2R,3R,4S)-3-[(3-propoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6350988
(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
(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
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,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,2R,3R,4R)-3-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124787309
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)sc2c1CCC2.
What is the InChIKey of (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?
The InChIKey is OREQBSAEMUMLFL-DTVLGXAZSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-24-18(23)14-10-3-2-4-11(10)25-16(14)19-15(20)12-8-5-6-9(7-8)13(12)17(21)22/h5-6,8-9,12-13H,2-4,7H2,1H3,(H,19,20)(H,21,22)/t8-,9+,12-,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 361.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11906855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).