methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate

C25H27NO3S — CID 70870025

IUPACmethyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N(CC=C(C)C)C(=O)c2ccc(C)cc2)CC(c2ccccc2)S1
InChIInChI=1S/C25H27NO3S/c1-17(2)14-15-26(24(27)20-12-10-18(3)11-13-20)21-16-22(19-8-6-5-7-9-19)30-23(21)25(28)29-4/h5-14,22H,15-16H2,1-4H3
InChIKeyMNXGPZNIYKBNFD-UHFFFAOYSA-N
MW421.56 g/mol
LogP5.67
Rot. Bonds6

About methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate

methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate (PubChem CID 70870025) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate
PubChem CID70870025
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Namemethyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate
SMILESCOC(=O)C1=C(N(CC=C(C)C)C(=O)c2ccc(C)cc2)CC(c2ccccc2)S1
InChIInChI=1S/C25H27NO3S/c1-17(2)14-15-26(24(27)20-12-10-18(3)11-13-20)21-16-22(19-8-6-5-7-9-19)30-23(21)25(28)29-4/h5-14,22H,15-16H2,1-4H3
InChIKeyMNXGPZNIYKBNFD-UHFFFAOYSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The IUPAC name of methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate (CID 70870025) is methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The canonical SMILES for methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate is COC(=O)C1=C(N(CC=C(C)C)C(=O)c2ccc(C)cc2)CC(c2ccccc2)S1.
What is the InChIKey of methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
The InChIKey is MNXGPZNIYKBNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-17(2)14-15-26(24(27)20-12-10-18(3)11-13-20)21-16-22(19-8-6-5-7-9-19)30-23(21)25(28)29-4/h5-14,22H,15-16H2,1-4H3.
What are the key properties of methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate?
methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylbenzoyl)-(3-methylbut-2-enyl)amino]-2-phenyl-2,3-dihydrothiophene-5-carboxylate is sourced from PubChem (CID 70870025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).