methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate

C14H13FN2O3S — CID 114914534

IUPACmethyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H13FN2O3S/c1-7-6-21-12(14(19)20-2)11(7)17-13(18)8-3-4-9(15)10(16)5-8/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyDPQQXJVVTVCSSC-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.82
Rot. Bonds3

About methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate

methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate (PubChem CID 114914534) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
PubChem CID114914534
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Namemethyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C14H13FN2O3S/c1-7-6-21-12(14(19)20-2)11(7)17-13(18)8-3-4-9(15)10(16)5-8/h3-6H,16H2,1-2H3,(H,17,18)
InChIKeyDPQQXJVVTVCSSC-UHFFFAOYSA-N
XLogP2.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-amino-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914491
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804
methyl 3-[(4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915742
methyl 3-[(4-chloro-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 102610428
methyl 3-[(3-amino-5-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914531
methyl 3-[(3-chloro-5-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916201
methyl 3-[(2-amino-4-bromobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915566
methyl 4-methyl-3-[(6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
CID 114916262
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
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 3-[(4-bromo-2-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114916359

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate (CID 114914534) is methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
The InChIKey is DPQQXJVVTVCSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-7-6-21-12(14(19)20-2)11(7)17-13(18)8-3-4-9(15)10(16)5-8/h3-6H,16H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate?
methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-4-fluorobenzoyl)amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 114914534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).