N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C39H35N3O5S — CID 19314646

IUPACN-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C39H35N3O5S/c1-2-46-33-22-18-31(19-23-33)40-37(43)27-48-35-15-9-14-32(25-35)41-39(45)36(42-38(44)30-12-7-4-8-13-30)24-28-16-20-34(21-17-28)47-26-29-10-5-3-6-11-29/h3-25H,2,26-27H2,1H3,(H,40,43)(H,41,45)(H,42,44)/b36-24-
InChIKeyCNVKRAYFQUNVKT-IBTHDSTKSA-N
MW657.79 g/mol
LogP7.80
Rot. Bonds14

About N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314646) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID19314646
Molecular FormulaC39H35N3O5S
Molecular Weight657.79 g/mol
Exact Mass657.23
IUPAC NameN-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C39H35N3O5S/c1-2-46-33-22-18-31(19-23-33)40-37(43)27-48-35-15-9-14-32(25-35)41-39(45)36(42-38(44)30-12-7-4-8-13-30)24-28-16-20-34(21-17-28)47-26-29-10-5-3-6-11-29/h3-25H,2,26-27H2,1H3,(H,40,43)(H,41,45)(H,42,44)/b36-24-
InChIKeyCNVKRAYFQUNVKT-IBTHDSTKSA-N
XLogP7.80
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 57.80
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-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314647
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-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312054
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)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714437
N-[(Z)-3-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310616
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
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)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(E)-3-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19300599
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314646) is N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CCOc1ccc(NC(=O)CSc2cccc(NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is CNVKRAYFQUNVKT-IBTHDSTKSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-2-46-33-22-18-31(19-23-33)40-37(43)27-48-35-15-9-14-32(25-35)41-39(45)36(42-38(44)30-12-7-4-8-13-30)24-28-16-20-34(21-17-28)47-26-29-10-5-3-6-11-29/h3-25H,2,26-27H2,1H3,(H,40,43)(H,41,45)(H,42,44)/b36-24-.
What are the key properties of N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 657.79 g/mol, XLogP of 7.80, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).