N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C34H34N4O3S — CID 21386250

About N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21386250) has the molecular formula C34H34N4O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 21386250
• Molecular Formula: C34H34N4O3S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.24
• IUPAC Name: N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H34N4O3S/c1-23-10-8-9-13-30(23)36-32(39)24(2)42-29-20-16-27(17-21-29)35-34(41)31(37-33(40)26-11-6-5-7-12-26)22-25-14-18-28(19-15-25)38(3)4/h5-22,24H,1-4H3,(H,35,41)(H,36,39)(H,37,40)/b31-22-
• InChIKey: GJIYMVLWACJBKG-VAMRJTSQSA-N
• XLogP: 6.59
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21386250) is N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1ccccc1NC(=O)C(C)Sc1ccc(NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GJIYMVLWACJBKG-VAMRJTSQSA-N. The full InChI is InChI=1S/C34H34N4O3S/c1-23-10-8-9-13-30(23)36-32(39)24(2)42-29-20-16-27(17-21-29)35-34(41)31(37-33(40)26-11-6-5-7-12-26)22-25-14-18-28(19-15-25)38(3)4/h5-22,24H,1-4H3,(H,35,41)(H,36,39)(H,37,40)/b31-22-.

What are the key properties of N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 578.74 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[4-(dimethylamino)phenyl]-3-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21386250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).