N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide

C32H28N6O4S — CID 19300421

IUPACN-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3nnnn3-c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C32H28N6O4S/c1-41-26-17-16-23(29(20-26)42-2)18-28(34-31(39)22-10-5-3-6-11-22)32(40)33-24-12-9-15-27(19-24)43-21-30-35-36-37-38(30)25-13-7-4-8-14-25/h3-20H,21H2,1-2H3,(H,33,40)(H,34,39)/b28-18+
InChIKeyCWUDWDJTFCHGIT-MTDXEUNCSA-N
MW592.68 g/mol
LogP5.38
Rot. Bonds11

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide (PubChem CID 19300421) has the molecular formula C32H28N6O4S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
PubChem CID19300421
Molecular FormulaC32H28N6O4S
Molecular Weight592.68 g/mol
Exact Mass592.19
IUPAC NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3nnnn3-c3ccccc3)c2)c(OC)c1
InChIInChI=1S/C32H28N6O4S/c1-41-26-17-16-23(29(20-26)42-2)18-28(34-31(39)22-10-5-3-6-11-22)32(40)33-24-12-9-15-27(19-24)43-21-30-35-36-37-38(30)25-13-7-4-8-14-25/h3-20H,21H2,1-2H3,(H,33,40)(H,34,39)/b28-18+
InChIKeyCWUDWDJTFCHGIT-MTDXEUNCSA-N
XLogP5.38
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19300949
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide
CID 19300329
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300418
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319614
N-[(E)-3-[3-[2-(4-acetylanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307715
N-[(Z)-3-[3-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301808
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19300420
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302673
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307971
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385666
ethyl (E)-4-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylbut-2-enoate
CID 19300405
3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19307668

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide (CID 19300421) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SCc3nnnn3-c3ccccc3)c2)c(OC)c1.
What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?
The InChIKey is CWUDWDJTFCHGIT-MTDXEUNCSA-N. The full InChI is InChI=1S/C32H28N6O4S/c1-41-26-17-16-23(29(20-26)42-2)18-28(34-31(39)22-10-5-3-6-11-22)32(40)33-24-12-9-15-27(19-24)43-21-30-35-36-37-38(30)25-13-7-4-8-14-25/h3-20H,21H2,1-2H3,(H,33,40)(H,34,39)/b28-18+.
What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide has a molecular weight of 592.68 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[3-[(1-phenyltetrazol-5-yl)methylsulfanyl]anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).