methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate

C13H10Cl2N2O3S — CID 771147

IUPACmethyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H2,16,17,19)
InChIKeyKKQMABIOYQQXFZ-UHFFFAOYSA-N
MW345.21 g/mol
LogP4.49
Rot. Bonds3

About methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate

methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate (PubChem CID 771147) has the molecular formula C13H10Cl2N2O3S and a molecular weight of 345.21 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate
PubChem CID771147
Molecular FormulaC13H10Cl2N2O3S
Molecular Weight345.21 g/mol
Exact Mass343.98
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H10Cl2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H2,16,17,19)
InChIKeyKKQMABIOYQQXFZ-UHFFFAOYSA-N
XLogP4.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate (CID 771147) is methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate?
The InChIKey is KKQMABIOYQQXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3S/c1-20-12(18)11-10(4-5-21-11)17-13(19)16-7-2-3-8(14)9(15)6-7/h2-6H,1H3,(H2,16,17,19).
What are the key properties of methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate?
methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate has a molecular weight of 345.21 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)carbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 771147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).