6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C20H24NO5S- — CID 4748089

IUPAC6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])sc2c1CCC2
InChIInChI=1S/C20H25NO5S/c1-4-26-20(25)16-12-6-5-7-15(12)27-18(16)21-17(22)13-8-10(2)11(3)9-14(13)19(23)24/h13-14H,4-9H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyFELSALOMWGPMNN-UHFFFAOYSA-M
MW390.48 g/mol
LogP2.46
Rot. Bonds5

About 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 4748089) has the molecular formula C20H24NO5S- and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID4748089
Molecular FormulaC20H24NO5S-
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Name6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])sc2c1CCC2
InChIInChI=1S/C20H25NO5S/c1-4-26-20(25)16-12-6-5-7-15(12)27-18(16)21-17(22)13-8-10(2)11(3)9-14(13)19(23)24/h13-14H,4-9H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyFELSALOMWGPMNN-UHFFFAOYSA-M
XLogP2.46
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7067903
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
(1R,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996434
(1S,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996436
(1R,6R)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996435
(1R,6S)-6-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40737804
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 4748089) is 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)c1c(NC(=O)C2CC(C)=C(C)CC2C(=O)[O-])sc2c1CCC2.
What is the InChIKey of 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is FELSALOMWGPMNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25NO5S/c1-4-26-20(25)16-12-6-5-7-15(12)27-18(16)21-17(22)13-8-10(2)11(3)9-14(13)19(23)24/h13-14H,4-9H2,1-3H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).