ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate

C23H29NO5S — CID 2946707

IUPACethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29NO5S/c1-5-29-23(26)20-19(16-11-12-17(27-3)18(13-16)28-4)14(2)30-22(20)24-21(25)15-9-7-6-8-10-15/h11-13,15H,5-10H2,1-4H3,(H,24,25)
InChIKeyQYGQRNVDOHKGNT-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.44
Rot. Bonds7

About ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate

ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 2946707) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
PubChem CID2946707
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Nameethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H29NO5S/c1-5-29-23(26)20-19(16-11-12-17(27-3)18(13-16)28-4)14(2)30-22(20)24-21(25)15-9-7-6-8-10-15/h11-13,15H,5-10H2,1-4H3,(H,24,25)
InChIKeyQYGQRNVDOHKGNT-UHFFFAOYSA-N
XLogP5.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 1295778
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
ethyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylate
CID 23876181
trans-(1R,2R)-2-[[4-(3,4-dimethoxyphenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 28698161
ethyl 4-(3,4-dimethoxyphenyl)-2-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-5-methylthiophene-3-carboxylate
CID 4863754
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
(1R,6R)-6-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002802
3-[[4-(3,4-dimethylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 4605238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate (CID 2946707) is ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is QYGQRNVDOHKGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-5-29-23(26)20-19(16-11-12-17(27-3)18(13-16)28-4)14(2)30-22(20)24-21(25)15-9-7-6-8-10-15/h11-13,15H,5-10H2,1-4H3,(H,24,25).
What are the key properties of ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate?
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2946707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).