methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate

C18H21N3O4S — CID 1373890

IUPACmethyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21N3O4S/c1-4-6-13(22)21-17-14(18(24)25-3)10(2)15(26-17)16(23)20-12-8-5-7-11(19)9-12/h5,7-9H,4,6,19H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWFNIXDMUVPMPSZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.42
Rot. Bonds6

About methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate

methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate (PubChem CID 1373890) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate
PubChem CID1373890
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namemethyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21N3O4S/c1-4-6-13(22)21-17-14(18(24)25-3)10(2)15(26-17)16(23)20-12-8-5-7-11(19)9-12/h5,7-9H,4,6,19H2,1-3H3,(H,20,23)(H,21,22)
InChIKeyWFNIXDMUVPMPSZ-UHFFFAOYSA-N
XLogP3.42
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate (CID 1373890) is methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate is CCCC(=O)Nc1sc(C(=O)Nc2cccc(N)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is WFNIXDMUVPMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-6-13(22)21-17-14(18(24)25-3)10(2)15(26-17)16(23)20-12-8-5-7-11(19)9-12/h5,7-9H,4,6,19H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate?
methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 375.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminophenyl)carbamoyl]-2-(butanoylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1373890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).