(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H17NO5S — CID 831653

IUPAC(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m0/s1
InChIKeyCWEWJVAOJXHPCU-VHSXEESVSA-N
MW323.37 g/mol
LogP2.45
Rot. Bonds4

About (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 831653) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID831653
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m0/s1
InChIKeyCWEWJVAOJXHPCU-VHSXEESVSA-N
XLogP2.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
(1S,6R)-6-[(3-ethoxycarbonyl-5-propylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 995593
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11895894
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232
(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1294511
6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307
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
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
6-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6465288
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
CID 40646186
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 831653) is (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CWEWJVAOJXHPCU-VHSXEESVSA-N. The full InChI is InChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m0/s1.
What are the key properties of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 831653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).