N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H29N3O3S — CID 22193451

IUPACN-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C37H29N3O3S/c1-25-15-17-26(18-16-25)23-32(39-36(42)27-9-3-2-4-10-27)37(43)38-28-19-21-29(22-20-28)44-24-35(41)40-33-13-7-5-11-30(33)31-12-6-8-14-34(31)40/h2-23H,24H2,1H3,(H,38,43)(H,39,42)/b32-23-
InChIKeyNAYPLPQKRXFBQE-SJIPCVTESA-N
MW595.72 g/mol
LogP7.95
Rot. Bonds8

About N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22193451) has the molecular formula C37H29N3O3S and a molecular weight of 595.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22193451
Molecular FormulaC37H29N3O3S
Molecular Weight595.72 g/mol
Exact Mass595.19
IUPAC NameN-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C37H29N3O3S/c1-25-15-17-26(18-16-25)23-32(39-36(42)27-9-3-2-4-10-27)37(43)38-28-19-21-29(22-20-28)44-24-35(41)40-33-13-7-5-11-30(33)31-12-6-8-14-34(31)40/h2-23H,24H2,1H3,(H,38,43)(H,39,42)/b32-23-
InChIKeyNAYPLPQKRXFBQE-SJIPCVTESA-N
XLogP7.95
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.72
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300897
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22193424
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 22193235
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783654
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193375
N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300599
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193438
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22784280
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22193451) is N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NAYPLPQKRXFBQE-SJIPCVTESA-N. The full InChI is InChI=1S/C37H29N3O3S/c1-25-15-17-26(18-16-25)23-32(39-36(42)27-9-3-2-4-10-27)37(43)38-28-19-21-29(22-20-28)44-24-35(41)40-33-13-7-5-11-30(33)31-12-6-8-14-34(31)40/h2-23H,24H2,1H3,(H,38,43)(H,39,42)/b32-23-.
What are the key properties of N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 595.72 g/mol, XLogP of 7.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22193451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).