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

C16H18NO5S- — CID 4745905

IUPAC6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC=CCC2C(=O)[O-])sc(C)c1C
InChIInChI=1S/C16H19NO5S/c1-8-9(2)23-14(12(8)16(21)22-3)17-13(18)10-6-4-5-7-11(10)15(19)20/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20)/p-1
InChIKeyFNDVHCVMFHSSRH-UHFFFAOYSA-M
MW336.39 g/mol
LogP1.42
Rot. Bonds4

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

6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4745905) has the molecular formula C16H18NO5S- and a molecular weight of 336.39 g/mol. Its IUPAC name is 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4745905
Molecular FormulaC16H18NO5S-
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CC=CCC2C(=O)[O-])sc(C)c1C
InChIInChI=1S/C16H19NO5S/c1-8-9(2)23-14(12(8)16(21)22-3)17-13(18)10-6-4-5-7-11(10)15(19)20/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20)/p-1
InChIKeyFNDVHCVMFHSSRH-UHFFFAOYSA-M
XLogP1.42
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.42
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,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7345848
6-[(4,5-dimethyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2862774
(1R,6R)-4-chloro-6-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6981106
cis-(1S,2R)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7302818
(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
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
CID 31965251
(1R,6S)-6-[[4-(furan-2-yl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7013498
(1S,6S)-6-[[3-methoxycarbonyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002821
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[(2-amino-2-cyclopropylpropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 61260571
methyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7932256

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 4745905) is 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)[O-])sc(C)c1C.
What is the InChIKey of 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is FNDVHCVMFHSSRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO5S/c1-8-9(2)23-14(12(8)16(21)22-3)17-13(18)10-6-4-5-7-11(10)15(19)20/h4-5,10-11H,6-7H2,1-3H3,(H,17,18)(H,19,20)/p-1.
What are the key properties of 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4745905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).