3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

C30H26N2O4S2 — CID 21169132

IUPAC3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1OC
InChIInChI=1S/C30H26N2O4S2/c1-19(30(34)32-23-8-4-6-10-27(23)38-28-11-7-5-9-24(28)32)37-22-15-13-21(14-16-22)31-29(33)20-12-17-25(35-2)26(18-20)36-3/h4-19H,1-3H3,(H,31,33)
InChIKeyYWYXLVDRFQBVJS-UHFFFAOYSA-N
MW542.68 g/mol
LogP7.27
Rot. Bonds7

About 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (PubChem CID 21169132) has the molecular formula C30H26N2O4S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
PubChem CID21169132
Molecular FormulaC30H26N2O4S2
Molecular Weight542.68 g/mol
Exact Mass542.13
IUPAC Name3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C)C(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1OC
InChIInChI=1S/C30H26N2O4S2/c1-19(30(34)32-23-8-4-6-10-27(23)38-28-11-7-5-9-24(28)32)37-22-15-13-21(14-16-22)31-29(33)20-12-17-25(35-2)26(18-20)36-3/h4-19H,1-3H3,(H,31,33)
InChIKeyYWYXLVDRFQBVJS-UHFFFAOYSA-N
XLogP7.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169133
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
4-oxo-4-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]butanoic acid
CID 22784623
N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]pentanamide
CID 23095726
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22784127
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23099692
N-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19318691

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (CID 21169132) is 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SC(C)C(=O)N3c4ccccc4Sc4ccccc43)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The InChIKey is YWYXLVDRFQBVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S2/c1-19(30(34)32-23-8-4-6-10-27(23)38-28-11-7-5-9-24(28)32)37-22-15-13-21(14-16-22)31-29(33)20-12-17-25(35-2)26(18-20)36-3/h4-19H,1-3H3,(H,31,33).
What are the key properties of 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide has a molecular weight of 542.68 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 21169132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).