N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C27H27N3O6S — CID 22784380

IUPACN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C27H27N3O6S/c1-34-22-15-24(36-3)23(35-2)14-18(22)13-21(30-26(32)17-7-5-4-6-8-17)27(33)29-19-9-11-20(12-10-19)37-16-25(28)31/h4-15H,16H2,1-3H3,(H2,28,31)(H,29,33)(H,30,32)/b21-13-
InChIKeyUNANZLGKULIOPJ-BKUYFWCQSA-N
MW521.60 g/mol
LogP3.70
Rot. Bonds11

About N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22784380) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID22784380
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC NameN-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1
InChIInChI=1S/C27H27N3O6S/c1-34-22-15-24(36-3)23(35-2)14-18(22)13-21(30-26(32)17-7-5-4-6-8-17)27(33)29-19-9-11-20(12-10-19)37-16-25(28)31/h4-15H,16H2,1-3H3,(H2,28,31)(H,29,33)(H,30,32)/b21-13-
InChIKeyUNANZLGKULIOPJ-BKUYFWCQSA-N
XLogP3.70
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22784480
N-[(Z)-3-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190286
N-[(Z)-3-[4-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784394
N-[(Z)-3-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190313
N-[(Z)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190256
N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19715247
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385918
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385876
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783217
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
4-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 22186748
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193459

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22784380) is N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(OC)c(OC)cc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SCC(N)=O)cc1.
What is the InChIKey of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is UNANZLGKULIOPJ-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-34-22-15-24(36-3)23(35-2)14-18(22)13-21(30-26(32)17-7-5-4-6-8-17)27(33)29-19-9-11-20(12-10-19)37-16-25(28)31/h4-15H,16H2,1-3H3,(H2,28,31)(H,29,33)(H,30,32)/b21-13-.
What are the key properties of N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 521.60 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).