N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

About N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19311105) has the molecular formula C36H37N3O5S and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID	19311105
Molecular Formula	C36H37N3O5S
Molecular Weight	623.78 g/mol
Exact Mass	623.25
IUPAC Name	N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILES	COc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1
InChI	InChI=1S/C36H37N3O5S/c1-23(2)26-16-14-25(15-17-26)18-33(39-35(41)27-10-7-6-8-11-27)36(42)37-28-12-9-13-32(21-28)45-24(3)34(40)38-29-19-30(43-4)22-31(20-29)44-5/h6-24H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b33-18+
InChIKey	LMCNKVPSKQCLHK-DPNNOFEESA-N
XLogP	7.36
TPSA	105.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 19311105) is N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is COc1cc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C\c3ccc(C(C)C)cc3)NC(=O)c3ccccc3)c2)cc(OC)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is LMCNKVPSKQCLHK-DPNNOFEESA-N. The full InChI is InChI=1S/C36H37N3O5S/c1-23(2)26-16-14-25(15-17-26)18-33(39-35(41)27-10-7-6-8-11-27)36(42)37-28-12-9-13-32(21-28)45-24(3)34(40)38-29-19-30(43-4)22-31(20-29)44-5/h6-24H,1-5H3,(H,37,42)(H,38,40)(H,39,41)/b33-18+.

What are the key properties of N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 623.78 g/mol, XLogP of 7.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).