methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate

C14H13ClN2O3S — CID 56763731

IUPACmethyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3S/c1-8-7-21-12(13(18)20-2)11(8)17-14(19)16-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,17,19)
InChIKeyLKHBDHPFRQKVPM-UHFFFAOYSA-N
MW324.79 g/mol
LogP4.14
Rot. Bonds3

About methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate

methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate (PubChem CID 56763731) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
PubChem CID56763731
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Namemethyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3S/c1-8-7-21-12(13(18)20-2)11(8)17-14(19)16-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,17,19)
InChIKeyLKHBDHPFRQKVPM-UHFFFAOYSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-chloro-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610428
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915817
methyl 3-[(2-bromo-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610456
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
CID 57017185
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-[(2-amino-6-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914489
methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914534
methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
CID 84514488
1-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)urea
CID 5080990
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate (CID 56763731) is methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate?
The InChIKey is LKHBDHPFRQKVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c1-8-7-21-12(13(18)20-2)11(8)17-14(19)16-10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,17,19).
What are the key properties of methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate?
methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 56763731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).