(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

C15H17N2O4S- — CID 7345848

IUPAC(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(C(N)=O)c1C
InChIInChI=1S/C15H18N2O4S/c1-7-8(2)22-14(11(7)12(16)18)17-13(19)9-5-3-4-6-10(9)15(20)21/h3-4,9-10H,5-6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10-/m1/s1
InChIKeyZLOPMFSBEIPGSX-NXEZZACHSA-M
MW321.38 g/mol
LogP0.73
Rot. Bonds4

About (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7345848) has the molecular formula C15H17N2O4S- and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7345848
Molecular FormulaC15H17N2O4S-
Molecular Weight321.38 g/mol
Exact Mass321.09
IUPAC Name(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(C(N)=O)c1C
InChIInChI=1S/C15H18N2O4S/c1-7-8(2)22-14(11(7)12(16)18)17-13(19)9-5-3-4-6-10(9)15(20)21/h3-4,9-10H,5-6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10-/m1/s1
InChIKeyZLOPMFSBEIPGSX-NXEZZACHSA-M
XLogP0.73
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate with MolForge

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Related Compounds

6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745905
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
(1S,6R)-6-[[4-ethyl-5-methyl-3-(morpholine-4-carbonyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11922503
(1R,6R)-4-chloro-6-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6981106
(1S,6R)-6-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7067903
(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058294
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
(1S,6R)-6-[[(6R)-3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 11894838
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
trans-(1S,2S)-2-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6949105

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7345848) is (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1sc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])c(C(N)=O)c1C.
What is the InChIKey of (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ZLOPMFSBEIPGSX-NXEZZACHSA-M. The full InChI is InChI=1S/C15H18N2O4S/c1-7-8(2)22-14(11(7)12(16)18)17-13(19)9-5-3-4-6-10(9)15(20)21/h3-4,9-10H,5-6H2,1-2H3,(H2,16,18)(H,17,19)(H,20,21)/p-1/t9-,10-/m1/s1.
What are the key properties of (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7345848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).