N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C35H31N3O4S2 — CID 18908670

IUPACN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)c(OC)c1
InChIInChI=1S/C35H31N3O4S2/c1-41-25-19-20-27(30(22-25)42-2)37-34(39)33(23-11-4-3-5-12-23)43-26-14-10-13-24(21-26)36-35(40)38-28-15-6-8-17-31(28)44-32-18-9-7-16-29(32)38/h3-22,28,31,33H,1-2H3,(H,36,40)(H,37,39)
InChIKeyWPYWNGBUJFZLBS-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.18
Rot. Bonds8

About N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908670) has the molecular formula C35H31N3O4S2 and a molecular weight of 621.78 g/mol. Its IUPAC name is N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908670
Molecular FormulaC35H31N3O4S2
Molecular Weight621.78 g/mol
Exact Mass621.18
IUPAC NameN-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)c(OC)c1
InChIInChI=1S/C35H31N3O4S2/c1-41-25-19-20-27(30(22-25)42-2)37-34(39)33(23-11-4-3-5-12-23)43-26-14-10-13-24(21-26)36-35(40)38-28-15-6-8-17-31(28)44-32-18-9-7-16-29(32)38/h3-22,28,31,33H,1-2H3,(H,36,40)(H,37,39)
InChIKeyWPYWNGBUJFZLBS-UHFFFAOYSA-N
XLogP8.18
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18908703
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908451
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299386
2-(3-acetamidophenyl)sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 18901182
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908591
N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299362
N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912238
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-2-phenylacetamide
CID 19317079
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906942
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dimethoxyphenyl)-2-phenylacetamide
CID 19317367

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908670) is N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)c(OC)c1.
What is the InChIKey of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is WPYWNGBUJFZLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O4S2/c1-41-25-19-20-27(30(22-25)42-2)37-34(39)33(23-11-4-3-5-12-23)43-26-14-10-13-24(21-26)36-35(40)38-28-15-6-8-17-31(28)44-32-18-9-7-16-29(32)38/h3-22,28,31,33H,1-2H3,(H,36,40)(H,37,39).
What are the key properties of N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 621.78 g/mol, XLogP of 8.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).