2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

C30H26N2O4S2 — CID 21169133

IUPAC2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H26N2O4S2/c1-19(30(34)32-22-9-4-6-13-26(22)38-27-14-7-5-10-23(27)32)37-21-17-15-20(16-18-21)31-29(33)28-24(35-2)11-8-12-25(28)36-3/h4-19H,1-3H3,(H,31,33)
InChIKeyAVTYRRAIHWJUQL-UHFFFAOYSA-N
MW542.68 g/mol
LogP7.27
Rot. Bonds7

About 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide

2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (PubChem CID 21169133) has the molecular formula C30H26N2O4S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
PubChem CID21169133
Molecular FormulaC30H26N2O4S2
Molecular Weight542.68 g/mol
Exact Mass542.13
IUPAC Name2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C30H26N2O4S2/c1-19(30(34)32-22-9-4-6-13-26(22)38-27-14-7-5-10-23(27)32)37-21-17-15-20(16-18-21)31-29(33)28-24(35-2)11-8-12-25(28)36-3/h4-19H,1-3H3,(H,31,33)
InChIKeyAVTYRRAIHWJUQL-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

3,4-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21169132
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylurea
CID 19712284
3-chloro-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide
CID 21167207
1-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19712999
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
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
1-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]-3-phenylthiourea
CID 19318288
N-[4-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23099694
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
N-[3-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]naphthalene-2-carboxamide
CID 19318602
ethyl 4-[2-[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoate
CID 23100860

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The IUPAC name of 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide (CID 21169133) is 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The canonical SMILES for 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is COc1cccc(OC)c1C(=O)Nc1ccc(SC(C)C(=O)N2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
The InChIKey is AVTYRRAIHWJUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S2/c1-19(30(34)32-22-9-4-6-13-26(22)38-27-14-7-5-10-23(27)32)37-21-17-15-20(16-18-21)31-29(33)28-24(35-2)11-8-12-25(28)36-3/h4-19H,1-3H3,(H,31,33).
What are the key properties of 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide?
2,6-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 2,6-dimethoxy-N-[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]benzamide is sourced from PubChem (CID 21169133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).