(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C24H26NO5S- — CID 7058294

IUPAC(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C
InChIInChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(18-12-13(2)10-11-14(18)3)15(4)31-22(20)25-21(26)16-8-6-7-9-17(16)23(27)28/h6-7,10-12,16-17H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/p-1/t16-,17+/m0/s1
InChIKeyANEYESKHPUSPOS-DLBZAZTESA-M
MW440.54 g/mol
LogP3.79
Rot. Bonds6

About (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7058294) has the molecular formula C24H26NO5S- and a molecular weight of 440.54 g/mol. Its IUPAC name is (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7058294
Molecular FormulaC24H26NO5S-
Molecular Weight440.54 g/mol
Exact Mass440.15
IUPAC Name(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C
InChIInChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(18-12-13(2)10-11-14(18)3)15(4)31-22(20)25-21(26)16-8-6-7-9-17(16)23(27)28/h6-7,10-12,16-17H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/p-1/t16-,17+/m0/s1
InChIKeyANEYESKHPUSPOS-DLBZAZTESA-M
XLogP3.79
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.79
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'}

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Related Compounds

(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058283
(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-[[3-ethoxycarbonyl-4-(3-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7308941
(1R,2S,3S,4R)-3-[[4-(2,5-dimethylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18389545
6-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4745905
(1R,6R)-6-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7345848
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1S,6R)-6-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1292937
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 3366736
(1S,6S)-6-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1013009
(1R,6R)-4-chloro-6-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6981106

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7058294) is (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)c1c(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])sc(C)c1-c1cc(C)ccc1C.
What is the InChIKey of (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is ANEYESKHPUSPOS-DLBZAZTESA-M. The full InChI is InChI=1S/C24H27NO5S/c1-5-30-24(29)20-19(18-12-13(2)10-11-14(18)3)15(4)31-22(20)25-21(26)16-8-6-7-9-17(16)23(27)28/h6-7,10-12,16-17H,5,8-9H2,1-4H3,(H,25,26)(H,27,28)/p-1/t16-,17+/m0/s1.
What are the key properties of (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[4-(2,5-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7058294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).