N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C43H35N3O5S — CID 19314647

IUPACN-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C43H35N3O5S/c47-41(44-34-21-25-38(26-22-34)51-37-16-8-3-9-17-37)30-52-39-18-10-15-35(28-39)45-43(49)40(46-42(48)33-13-6-2-7-14-33)27-31-19-23-36(24-20-31)50-29-32-11-4-1-5-12-32/h1-28H,29-30H2,(H,44,47)(H,45,49)(H,46,48)/b40-27+
InChIKeyUAIQEWARUQUOPM-WOQJSSNBSA-N
MW705.84 g/mol
LogP9.20
Rot. Bonds14

About N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314647) has the molecular formula C43H35N3O5S and a molecular weight of 705.84 g/mol. Its IUPAC name is N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314647
Molecular FormulaC43H35N3O5S
Molecular Weight705.84 g/mol
Exact Mass705.23
IUPAC NameN-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C43H35N3O5S/c47-41(44-34-21-25-38(26-22-34)51-37-16-8-3-9-17-37)30-52-39-18-10-15-35(28-39)45-43(49)40(46-42(48)33-13-6-2-7-14-33)27-31-19-23-36(24-20-31)50-29-32-11-4-1-5-12-32/h1-28H,29-30H2,(H,44,47)(H,45,49)(H,46,48)/b40-27+
InChIKeyUAIQEWARUQUOPM-WOQJSSNBSA-N
XLogP9.20
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 59.20
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-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314646
N-[(Z)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314618
N-[(E)-3-[3-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314612
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599
N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314613
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301904
N-[(Z)-3-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301685
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-3-[3-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19301693

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314647) is N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is UAIQEWARUQUOPM-WOQJSSNBSA-N. The full InChI is InChI=1S/C43H35N3O5S/c47-41(44-34-21-25-38(26-22-34)51-37-16-8-3-9-17-37)30-52-39-18-10-15-35(28-39)45-43(49)40(46-42(48)33-13-6-2-7-14-33)27-31-19-23-36(24-20-31)50-29-32-11-4-1-5-12-32/h1-28H,29-30H2,(H,44,47)(H,45,49)(H,46,48)/b40-27+.
What are the key properties of N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 705.84 g/mol, XLogP of 9.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).