N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (PubChem CID 22188741) has the molecular formula C30H23ClF3N3O3S2 and a molecular weight of 630.11 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
PubChem CID	22188741
Molecular Formula	C30H23ClF3N3O3S2
Molecular Weight	630.11 g/mol
Exact Mass	629.08
IUPAC Name	N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
SMILES	CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChI	InChI=1S/C30H23ClF3N3O3S2/c1-18(27(38)36-25-12-7-21(31)16-24(25)30(32,33)34)42-23-10-8-22(9-11-23)35-29(40)26(15-19-13-14-41-17-19)37-28(39)20-5-3-2-4-6-20/h2-18H,1H3,(H,35,40)(H,36,38)(H,37,39)/b26-15-
InChIKey	HTGLRDUODOXQRK-YSMPRRRNSA-N
XLogP	7.95
TPSA	87.30 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.11
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide (CID 22188741) is N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccsc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

The InChIKey is HTGLRDUODOXQRK-YSMPRRRNSA-N. The full InChI is InChI=1S/C30H23ClF3N3O3S2/c1-18(27(38)36-25-12-7-21(31)16-24(25)30(32,33)34)42-23-10-8-22(9-11-23)35-29(40)26(15-19-13-14-41-17-19)37-28(39)20-5-3-2-4-6-20/h2-18H,1H3,(H,35,40)(H,36,38)(H,37,39)/b26-15-.

What are the key properties of N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 630.11 g/mol, XLogP of 7.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).