N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C34H27N3O3S — CID 21383600

IUPACN-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C34H27N3O3S/c38-32(35-29-16-15-25-11-7-8-14-27(25)22-29)23-41-30-19-17-28(18-20-30)36-34(40)31(21-24-9-3-1-4-10-24)37-33(39)26-12-5-2-6-13-26/h1-22H,23H2,(H,35,38)(H,36,40)(H,37,39)/b31-21-
InChIKeyOIQFQBUEHZWZLV-YQYKVWLJSA-N
MW557.68 g/mol
LogP6.98
Rot. Bonds9

About N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 21383600) has the molecular formula C34H27N3O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID21383600
Molecular FormulaC34H27N3O3S
Molecular Weight557.68 g/mol
Exact Mass557.18
IUPAC NameN-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)Nc1ccc2ccccc2c1
InChIInChI=1S/C34H27N3O3S/c38-32(35-29-16-15-25-11-7-8-14-27(25)22-29)23-41-30-19-17-28(18-20-30)36-34(40)31(21-24-9-3-1-4-10-24)37-33(39)26-12-5-2-6-13-26/h1-22H,23H2,(H,35,38)(H,36,40)(H,37,39)/b31-21-
InChIKeyOIQFQBUEHZWZLV-YQYKVWLJSA-N
XLogP6.98
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383598
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190044
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
N-[(Z)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188170
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191110
4-[[2-[4-[[(Z)-2-benzamido-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 22190100
N-[(Z)-1-(furan-2-yl)-3-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310885
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
methyl 2-[4-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]phenyl]sulfanylacetate
CID 22783741
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 21383600) is N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)cc1)Nc1ccc2ccccc2c1.
What is the InChIKey of N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is OIQFQBUEHZWZLV-YQYKVWLJSA-N. The full InChI is InChI=1S/C34H27N3O3S/c38-32(35-29-16-15-25-11-7-8-14-27(25)22-29)23-41-30-19-17-28(18-20-30)36-34(40)31(21-24-9-3-1-4-10-24)37-33(39)26-12-5-2-6-13-26/h1-22H,23H2,(H,35,38)(H,36,40)(H,37,39)/b31-21-.
What are the key properties of N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 557.68 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).