N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C30H23IN4O5S — CID 19311761

IUPACN-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1ccc(I)cc1
InChIInChI=1S/C30H23IN4O5S/c31-22-11-13-23(14-12-22)32-28(36)19-41-26-8-4-7-24(18-26)33-30(38)27(34-29(37)21-5-2-1-3-6-21)17-20-9-15-25(16-10-20)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b27-17+
InChIKeyOVBPOOOQHBADAA-WPWMEQJKSA-N
MW678.51 g/mol
LogP6.34
Rot. Bonds10

About N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311761) has the molecular formula C30H23IN4O5S and a molecular weight of 678.51 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19311761
Molecular FormulaC30H23IN4O5S
Molecular Weight678.51 g/mol
Exact Mass678.04
IUPAC NameN-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1ccc(I)cc1
InChIInChI=1S/C30H23IN4O5S/c31-22-11-13-23(14-12-22)32-28(36)19-41-26-8-4-7-24(18-26)33-30(38)27(34-29(37)21-5-2-1-3-6-21)17-20-9-15-25(16-10-20)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b27-17+
InChIKeyOVBPOOOQHBADAA-WPWMEQJKSA-N
XLogP6.34
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.51
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311162
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-(2-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311739
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320623
N-[(Z)-3-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188615
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(E)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311735
5-[[2-[4-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 22188641
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19311778
N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320625
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301503
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311761) is N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1ccc(I)cc1.
What is the InChIKey of N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OVBPOOOQHBADAA-WPWMEQJKSA-N. The full InChI is InChI=1S/C30H23IN4O5S/c31-22-11-13-23(14-12-22)32-28(36)19-41-26-8-4-7-24(18-26)33-30(38)27(34-29(37)21-5-2-1-3-6-21)17-20-9-15-25(16-10-20)35(39)40/h1-18H,19H2,(H,32,36)(H,33,38)(H,34,37)/b27-17+.
What are the key properties of N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 678.51 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[2-(4-iodoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).