N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H28N4O4S — CID 19714437

IUPACN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C31H28N4O4S/c1-2-39-26-12-8-22(9-13-26)20-28(35-30(37)23-6-4-3-5-7-23)31(38)34-24-10-14-27(15-11-24)40-21-29(36)33-25-16-18-32-19-17-25/h3-20H,2,21H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/b28-20-
InChIKeyRNMNJQQLYJVTRP-RRAHZORUSA-N
MW552.66 g/mol
LogP5.62
Rot. Bonds11

About N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19714437) has the molecular formula C31H28N4O4S and a molecular weight of 552.66 g/mol. Its IUPAC name is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID19714437
Molecular FormulaC31H28N4O4S
Molecular Weight552.66 g/mol
Exact Mass552.18
IUPAC NameN-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccncc3)cc2)cc1
InChIInChI=1S/C31H28N4O4S/c1-2-39-26-12-8-22(9-13-26)20-28(35-30(37)23-6-4-3-5-7-23)31(38)34-24-10-14-27(15-11-24)40-21-29(36)33-25-16-18-32-19-17-25/h3-20H,2,21H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/b28-20-
InChIKeyRNMNJQQLYJVTRP-RRAHZORUSA-N
XLogP5.62
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.66
LogP ≤ 55.62
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-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187346
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19713411
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-(4-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 22783460
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714152
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714456
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-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22193496
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190935
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19714095
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191147
3-[[2-[4-[[(Z)-2-benzamido-3-(4-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22187380

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SCC(=O)Nc3ccncc3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is RNMNJQQLYJVTRP-RRAHZORUSA-N. The full InChI is InChI=1S/C31H28N4O4S/c1-2-39-26-12-8-22(9-13-26)20-28(35-30(37)23-6-4-3-5-7-23)31(38)34-24-10-14-27(15-11-24)40-21-29(36)33-25-16-18-32-19-17-25/h3-20H,2,21H2,1H3,(H,34,38)(H,35,37)(H,32,33,36)/b28-20-.
What are the key properties of N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 552.66 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-ethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19714437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).