N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H31FN4O3S — CID 19320269

IUPACN-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C38H31FN4O3S/c1-2-43-34-18-9-7-16-30(34)31-23-28(19-20-35(31)43)40-36(44)24-47-29-15-10-14-27(22-29)41-38(46)33(21-26-13-6-8-17-32(26)39)42-37(45)25-11-4-3-5-12-25/h3-23H,2,24H2,1H3,(H,40,44)(H,41,46)(H,42,45)/b33-21-
InChIKeyVLEBWDMARMMYMV-HWIUFGAZSA-N
MW642.76 g/mol
LogP8.09
Rot. Bonds10

About N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320269) has the molecular formula C38H31FN4O3S and a molecular weight of 642.76 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19320269
Molecular FormulaC38H31FN4O3S
Molecular Weight642.76 g/mol
Exact Mass642.21
IUPAC NameN-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1c2ccccc2c2cc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)c3)ccc21
InChIInChI=1S/C38H31FN4O3S/c1-2-43-34-18-9-7-16-30(34)31-23-28(19-20-35(31)43)40-36(44)24-47-29-15-10-14-27(22-29)41-38(46)33(21-26-13-6-8-17-32(26)39)42-37(45)25-11-4-3-5-12-25/h3-23H,2,24H2,1H3,(H,40,44)(H,41,46)(H,42,45)/b33-21-
InChIKeyVLEBWDMARMMYMV-HWIUFGAZSA-N
XLogP8.09
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19320125
3-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 19310332
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19310344
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(E)-1-(2-fluorophenyl)-3-oxo-3-[3-[2-oxo-2-(N-phenylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19300618
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298769
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19321529
N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311429
N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321079
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320269) is N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCn1c2ccccc2c2cc(NC(=O)CSc3cccc(NC(=O)/C(=C/c4ccccc4F)NC(=O)c4ccccc4)c3)ccc21.
What is the InChIKey of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VLEBWDMARMMYMV-HWIUFGAZSA-N. The full InChI is InChI=1S/C38H31FN4O3S/c1-2-43-34-18-9-7-16-30(34)31-23-28(19-20-35(31)43)40-36(44)24-47-29-15-10-14-27(22-29)41-38(46)33(21-26-13-6-8-17-32(26)39)42-37(45)25-11-4-3-5-12-25/h3-23H,2,24H2,1H3,(H,40,44)(H,41,46)(H,42,45)/b33-21-.
What are the key properties of N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 642.76 g/mol, XLogP of 8.09, 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-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).