(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

C21H26NO5S- — CID 7067903

IUPAC(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C21H27NO5S/c1-2-27-21(26)17-15-11-5-3-4-6-12-16(15)28-19(17)22-18(23)13-9-7-8-10-14(13)20(24)25/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14+/m1/s1
InChIKeyVOLYQIPGIGYEAK-KGLIPLIRSA-M
MW404.51 g/mol
LogP2.85
Rot. Bonds5

About (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7067903) has the molecular formula C21H26NO5S- and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7067903
Molecular FormulaC21H26NO5S-
Molecular Weight404.51 g/mol
Exact Mass404.15
IUPAC Name(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C21H27NO5S/c1-2-27-21(26)17-15-11-5-3-4-6-12-16(15)28-19(17)22-18(23)13-9-7-8-10-14(13)20(24)25/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14+/m1/s1
InChIKeyVOLYQIPGIGYEAK-KGLIPLIRSA-M
XLogP2.85
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.85
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'}

Analyze (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

(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
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
6-[(3-methoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5171423
ethyl 15-[[(1S,2S)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-14-thiabicyclo[11.3.0]hexadeca-1(13),15-diene-16-carboxylate
CID 40737756
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
ethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272849
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98288024
trans-(1S,2S)-2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6592994
trans-(1S,2S)-2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 2165470

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7067903) is (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])sc2c1CCCCCC2.
What is the InChIKey of (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VOLYQIPGIGYEAK-KGLIPLIRSA-M. The full InChI is InChI=1S/C21H27NO5S/c1-2-27-21(26)17-15-11-5-3-4-6-12-16(15)28-19(17)22-18(23)13-9-7-8-10-14(13)20(24)25/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,23)(H,24,25)/p-1/t13-,14+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7067903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).