6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

C18H22NO5S- — CID 4748087

IUPAC6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1CC(C)=C(C)CC1C(=O)[O-]
InChIInChI=1S/C18H23NO5S/c1-5-24-18(23)14-8-11(4)25-16(14)19-15(20)12-6-9(2)10(3)7-13(12)17(21)22/h8,12-13H,5-7H2,1-4H3,(H,19,20)(H,21,22)/p-1
InChIKeyHUXBYZKEVYINJX-UHFFFAOYSA-M
MW364.44 g/mol
LogP2.28
Rot. Bonds5

About 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate

6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 4748087) has the molecular formula C18H22NO5S- and a molecular weight of 364.44 g/mol. Its IUPAC name is 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID4748087
Molecular FormulaC18H22NO5S-
Molecular Weight364.44 g/mol
Exact Mass364.12
IUPAC Name6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C1CC(C)=C(C)CC1C(=O)[O-]
InChIInChI=1S/C18H23NO5S/c1-5-24-18(23)14-8-11(4)25-16(14)19-15(20)12-6-9(2)10(3)7-13(12)17(21)22/h8,12-13H,5-7H2,1-4H3,(H,19,20)(H,21,22)/p-1
InChIKeyHUXBYZKEVYINJX-UHFFFAOYSA-M
XLogP2.28
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
(1R,2S,3R,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902686
ethyl 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methylthiophene-3-carboxylate
CID 60793972
(1S,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7371135
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
6-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748089
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11902689
(1R,2S,3S,4R)-3-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98294330
ethyl 5-methyl-2-(pyrrolidine-1-carbonylamino)thiophene-3-carboxylate
CID 79161946
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 4748087) is 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C1CC(C)=C(C)CC1C(=O)[O-].
What is the InChIKey of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is HUXBYZKEVYINJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23NO5S/c1-5-24-18(23)14-8-11(4)25-16(14)19-15(20)12-6-9(2)10(3)7-13(12)17(21)22/h8,12-13H,5-7H2,1-4H3,(H,19,20)(H,21,22)/p-1.
What are the key properties of 6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate?
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.28, 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-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4748087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).