methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate

C17H19NO3S — CID 844860

IUPACmethyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C
InChIInChI=1S/C17H19NO3S/c1-11(2)9-14(19)18-16-15(17(20)21-3)13(10-22-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyCIDMJDOEQHVPNH-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.19
Rot. Bonds5

About methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate

methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 844860) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
PubChem CID844860
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C
InChIInChI=1S/C17H19NO3S/c1-11(2)9-14(19)18-16-15(17(20)21-3)13(10-22-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyCIDMJDOEQHVPNH-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 2-[[2-(dibenzylamino)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22197466
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
N,N-dicyclohexyl-2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxamide
CID 23880187
methyl 2-[(4-bromobenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3280060
methyl 2-(2-chloroethoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 2778225
methyl 4-(4-chlorophenyl)-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 2241845
methyl 4-(4-bromophenyl)-2-[[4-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]amino]-4-oxobutanoyl]amino]thiophene-3-carboxylate
CID 3267433
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780
methyl 4-(4-ethylphenyl)-2-[2-(4-phenylphenoxy)propanoylamino]thiophene-3-carboxylate
CID 19228631
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
methyl 4-phenyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 5206052

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate (CID 844860) is methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C.
What is the InChIKey of methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is CIDMJDOEQHVPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(2)9-14(19)18-16-15(17(20)21-3)13(10-22-16)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate?
methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylbutanoylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 844860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).