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

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).