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

C40H36N4O4S — CID 19320125

IUPACN-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1
InChIInChI=1S/C40H36N4O4S/c1-3-44-35-19-10-9-18-32(35)33-25-30(21-22-36(33)44)41-38(45)26-49-31-17-12-16-29(24-31)42-40(47)34(43-39(46)27-13-6-5-7-14-27)23-28-15-8-11-20-37(28)48-4-2/h5-25H,3-4,26H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/b34-23+
InChIKeyCKVYWHKMLXEHLF-PPFNPFNJSA-N
MW668.82 g/mol
LogP8.35
Rot. Bonds12

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320125) has the molecular formula C40H36N4O4S and a molecular weight of 668.82 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19320125
Molecular FormulaC40H36N4O4S
Molecular Weight668.82 g/mol
Exact Mass668.25
IUPAC NameN-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1
InChIInChI=1S/C40H36N4O4S/c1-3-44-35-19-10-9-18-32(35)33-25-30(21-22-36(33)44)41-38(45)26-49-31-17-12-16-29(24-31)42-40(47)34(43-39(46)27-13-6-5-7-14-27)23-28-15-8-11-20-37(28)48-4-2/h5-25H,3-4,26H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/b34-23+
InChIKeyCKVYWHKMLXEHLF-PPFNPFNJSA-N
XLogP8.35
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104
N-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309705
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309712
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187136
ethyl 4-[[2-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoate
CID 19309154
N-[(E)-3-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309181
N-[(E)-1-(2-methoxyphenyl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19309157
N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301374
N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321583
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187128
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c1.
What is the InChIKey of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CKVYWHKMLXEHLF-PPFNPFNJSA-N. The full InChI is InChI=1S/C40H36N4O4S/c1-3-44-35-19-10-9-18-32(35)33-25-30(21-22-36(33)44)41-38(45)26-49-31-17-12-16-29(24-31)42-40(47)34(43-39(46)27-13-6-5-7-14-27)23-28-15-8-11-20-37(28)48-4-2/h5-25H,3-4,26H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/b34-23+.
What are the key properties of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 668.82 g/mol, XLogP of 8.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).