N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310232) has the molecular formula C33H29ClFN3O4S and a molecular weight of 618.13 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19310232
Molecular Formula	C33H29ClFN3O4S
Molecular Weight	618.13 g/mol
Exact Mass	617.16
IUPAC Name	N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1
InChI	InChI=1S/C33H29ClFN3O4S/c1-20-16-28(30(42-3)19-26(20)34)37-31(39)21(2)43-25-14-9-13-24(18-25)36-33(41)29(17-23-12-7-8-15-27(23)35)38-32(40)22-10-5-4-6-11-22/h4-19,21H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b29-17-
InChIKey	BRTVWWVMXWBLHR-RHANQZHGSA-N
XLogP	7.33
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	7.33
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-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310232) is N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BRTVWWVMXWBLHR-RHANQZHGSA-N. The full InChI is InChI=1S/C33H29ClFN3O4S/c1-20-16-28(30(42-3)19-26(20)34)37-31(39)21(2)43-25-14-9-13-24(18-25)36-33(41)29(17-23-12-7-8-15-27(23)35)38-32(40)22-10-5-4-6-11-22/h4-19,21H,1-3H3,(H,36,41)(H,37,39)(H,38,40)/b29-17-.

What are the key properties of N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 618.13 g/mol, XLogP of 7.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).