ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

C21H29NO2S — CID 110826907

IUPACethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCCCCCNc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C21H29NO2S/c1-4-6-7-8-9-14-22-20-19(21(23)24-5-2)18(15-25-20)17-12-10-16(3)11-13-17/h10-13,15,22H,4-9,14H2,1-3H3
InChIKeyUNHOMNIQWVSRBE-UHFFFAOYSA-N
MW359.54 g/mol
LogP6.28
Rot. Bonds10

About ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 110826907) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID110826907
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Nameethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCCCCCCNc1scc(-c2ccc(C)cc2)c1C(=O)OCC
InChIInChI=1S/C21H29NO2S/c1-4-6-7-8-9-14-22-20-19(21(23)24-5-2)18(15-25-20)17-12-10-16(3)11-13-17/h10-13,15,22H,4-9,14H2,1-3H3
InChIKeyUNHOMNIQWVSRBE-UHFFFAOYSA-N
XLogP6.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(4-methylphenyl)-2-(phenacylamino)thiophene-3-carboxylate
CID 110825140
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-acetamido-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 735051
ethyl 4-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 2305901
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
4-[[3-ethoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 40573892
ethyl 2-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 8547831
ethyl 4-(4-chlorophenyl)-2-(ethoxycarbonylamino)thiophene-3-carboxylate
CID 1291533
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
ethyl 4-(4-chlorophenyl)-2-(propanoylamino)thiophene-3-carboxylate
CID 725127
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate (CID 110826907) is ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is CCCCCCCNc1scc(-c2ccc(C)cc2)c1C(=O)OCC.
What is the InChIKey of ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is UNHOMNIQWVSRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-4-6-7-8-9-14-22-20-19(21(23)24-5-2)18(15-25-20)17-12-10-16(3)11-13-17/h10-13,15,22H,4-9,14H2,1-3H3.
What are the key properties of ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 359.54 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 110826907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).