N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H32N4O5S — CID 19319611

IUPACN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc4cc[nH]c4c3)c2)c(OC)c1
InChIInChI=1S/C35H32N4O5S/c1-22(33(40)37-27-14-12-23-16-17-36-30(23)20-27)45-29-11-7-10-26(19-29)38-35(42)31(39-34(41)24-8-5-4-6-9-24)18-25-13-15-28(43-2)21-32(25)44-3/h4-22,36H,1-3H3,(H,37,40)(H,38,42)(H,39,41)/b31-18+
InChIKeyCXAUOEOSGMRAPD-FDAWAROLSA-N
MW620.73 g/mol
LogP6.71
Rot. Bonds11

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319611) has the molecular formula C35H32N4O5S and a molecular weight of 620.73 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19319611
Molecular FormulaC35H32N4O5S
Molecular Weight620.73 g/mol
Exact Mass620.21
IUPAC NameN-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc4cc[nH]c4c3)c2)c(OC)c1
InChIInChI=1S/C35H32N4O5S/c1-22(33(40)37-27-14-12-23-16-17-36-30(23)20-27)45-29-11-7-10-26(19-29)38-35(42)31(39-34(41)24-8-5-4-6-9-24)18-25-13-15-28(43-2)21-32(25)44-3/h4-22,36H,1-3H3,(H,37,40)(H,38,42)(H,39,41)/b31-18+
InChIKeyCXAUOEOSGMRAPD-FDAWAROLSA-N
XLogP6.71
TPSA121.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[[(E)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19307668
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307615
N-[(E)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320547
N-[(E)-3-[3-[2-(1H-indol-6-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320025
N-[(E)-3-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307617
N-[(E)-3-[3-[1-(4-acetamidoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307959
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307920
N-[(E)-3-[3-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309051
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307907
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307626
N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
N-[(Z)-1-(2-fluorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310245

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319611) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc4cc[nH]c4c3)c2)c(OC)c1.
What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CXAUOEOSGMRAPD-FDAWAROLSA-N. The full InChI is InChI=1S/C35H32N4O5S/c1-22(33(40)37-27-14-12-23-16-17-36-30(23)20-27)45-29-11-7-10-26(19-29)38-35(42)31(39-34(41)24-8-5-4-6-9-24)18-25-13-15-28(43-2)21-32(25)44-3/h4-22,36H,1-3H3,(H,37,40)(H,38,42)(H,39,41)/b31-18+.
What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 620.73 g/mol, XLogP of 6.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).