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

C23H24NO5S- — CID 7058283

IUPAC(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1
InChIKeyVRDMGVKMBHCNRY-IAGOWNOFSA-M
MW426.51 g/mol
LogP3.48
Rot. Bonds6

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

(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7058283) has the molecular formula C23H24NO5S- and a molecular weight of 426.51 g/mol. Its IUPAC name is (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7058283
Molecular FormulaC23H24NO5S-
Molecular Weight426.51 g/mol
Exact Mass426.14
IUPAC Name(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-]
InChIInChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1
InChIKeyVRDMGVKMBHCNRY-IAGOWNOFSA-M
XLogP3.48
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

trans-(1R,2R)-2-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058279
(1R,6S)-6-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7308941
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
(1R,6S)-6-[[4-(3,4-dimethylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2168531
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058294
cis-(1S,2R)-2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 7058310
ethyl 4-(3,4-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1009163
(1S,6R)-6-[[4-(4-methylphenyl)-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526366
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
ethyl 2-amino-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 727598
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7058283) is (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-].
What is the InChIKey of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is VRDMGVKMBHCNRY-IAGOWNOFSA-M. The full InChI is InChI=1S/C23H25NO5S/c1-4-29-23(28)19-18(15-10-9-13(2)14(3)11-15)12-30-21(19)24-20(25)16-7-5-6-8-17(16)22(26)27/h5-6,9-12,16-17H,4,7-8H2,1-3H3,(H,24,25)(H,26,27)/p-1/t16-,17-/m1/s1.
What are the key properties of (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).