methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate

C17H19ClN2O3S — CID 2807754

IUPACmethyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)13-9-12(14(24-13)15(21)23-4)20-16(22)19-11-7-5-10(18)6-8-11/h5-9H,1-4H3,(H2,19,20,22)
InChIKeyOQCCZKUFFXQPQV-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.13
Rot. Bonds3

About methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 2807754) has the molecular formula C17H19ClN2O3S and a molecular weight of 366.87 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID2807754
Molecular FormulaC17H19ClN2O3S
Molecular Weight366.87 g/mol
Exact Mass366.08
IUPAC Namemethyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2O3S/c1-17(2,3)13-9-12(14(24-13)15(21)23-4)20-16(22)19-11-7-5-10(18)6-8-11/h5-9H,1-4H3,(H2,19,20,22)
InChIKeyOQCCZKUFFXQPQV-UHFFFAOYSA-N
XLogP5.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-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

Methyl 5-tert-butyl-3-(3-phenylureido)thiophene-2-carboxylate
CID 4163701
Methyl 3-[(3-chlorobenzoyl)amino]-5-phenyl-2-thiophenecarboxylate
CID 16012545
Ethyl 2-[(3-chlorophenyl)carbamoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5258457
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid methyl ester
CID 9950128
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid propyl ester
CID 10156282
5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carboxylic acid isopropyl ester
CID 10177436
5-tert-Butyl-3-[3-(4-fluoro-phenyl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 10269328
5-tert-Butyl-3-[3-(2,3-dichloro-phenyl)-ureido]-thiophene-2-carboxylic acid methyl ester
CID 44272038
Methyl 3-(3-(4-aminophenyl)ureido)-5-tert-butylthiophene-2-carboxylate
CID 44272165
Methyl 3-[5-[(4-chlorophenyl)carbamoylamino]thiophen-2-yl]benzoate
CID 155436652
Methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate
CID 771147
Ethyl 2-[(4-chlorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2375019

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate (CID 2807754) is methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is OQCCZKUFFXQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S/c1-17(2,3)13-9-12(14(24-13)15(21)23-4)20-16(22)19-11-7-5-10(18)6-8-11/h5-9H,1-4H3,(H2,19,20,22).
What are the key properties of methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 366.87 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).