ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

C20H23ClN2O4S — CID 17064991

IUPACethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23ClN2O4S/c1-4-6-11-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-7-9-14(21)10-8-13/h7-10H,4-6,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyOLUHISJYGQGRBI-UHFFFAOYSA-N
MW422.93 g/mol
LogP4.67
Rot. Bonds8

About ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate

ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 17064991) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID17064991
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Nameethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCCCNC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H23ClN2O4S/c1-4-6-11-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-7-9-14(21)10-8-13/h7-10H,4-6,11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyOLUHISJYGQGRBI-UHFFFAOYSA-N
XLogP4.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5244334
ethyl 5-(butylcarbamoyl)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062590
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
ethyl 5-(butylcarbamoyl)-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17062152
ethyl 5-(butylcarbamoyl)-2-[(3-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17062248
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 4-methyl-2-[(4-methylbenzoyl)amino]-5-(2-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061547
ethyl 5-(butylcarbamoyl)-4-methyl-2-[(2-phenoxyacetyl)amino]thiophene-3-carboxylate
CID 2976622
diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 17064991) is ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is CCCCNC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is OLUHISJYGQGRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-4-6-11-22-18(25)16-12(3)15(20(26)27-5-2)19(28-16)23-17(24)13-7-9-14(21)10-8-13/h7-10H,4-6,11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 422.93 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17064991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).