(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

C17H21NO5S — CID 27519054

IUPAC(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5S/c1-8-5-11(12(16(20)21)6-9(8)2)14(19)18-15-13(17(22)23-4)7-10(3)24-15/h7,11-12H,5-6H2,1-4H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyAOQDSNKPBOJULV-NWDGAFQWSA-N
MW351.42 g/mol
LogP3.23
Rot. Bonds4

About (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (PubChem CID 27519054) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
PubChem CID27519054
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5S/c1-8-5-11(12(16(20)21)6-9(8)2)14(19)18-15-13(17(22)23-4)7-10(3)24-15/h7,11-12H,5-6H2,1-4H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1
InChIKeyAOQDSNKPBOJULV-NWDGAFQWSA-N
XLogP3.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.23
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]cyclohex-3-ene-1-carboxylic acid
CID 831653
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4748087
(1R,2S,3S,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 11895894
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
CID 40646186
6-[(4-methoxycarbonylphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 6465538
methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
CID 2166475
(1S,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996436
(1R,6S)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996434
(1R,6R)-6-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996435
methyl 2-[(4,5-dimethylthiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 17024350
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid (CID 27519054) is (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is COC(=O)c1cc(C)sc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AOQDSNKPBOJULV-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-8-5-11(12(16(20)21)6-9(8)2)14(19)18-15-13(17(22)23-4)7-10(3)24-15/h7,11-12H,5-6H2,1-4H3,(H,18,19)(H,20,21)/t11-,12+/m0/s1.
What are the key properties of (1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 3.23, 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]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 27519054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).