2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

C23H18ClN3OS2 — CID 4089022

IUPAC2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C#N)c(C)c1C
InChIInChI=1S/C23H18ClN3OS2/c1-13-14(2)17(11-25)23(26-15(13)3)29-12-22(28)27-18-6-4-5-7-20(18)30-21-9-8-16(24)10-19(21)27/h4-10H,12H2,1-3H3
InChIKeyYOBHNSSOBSOETD-UHFFFAOYSA-N
MW452.00 g/mol
LogP6.45
Rot. Bonds3

About 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile

2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 4089022) has the molecular formula C23H18ClN3OS2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID4089022
Molecular FormulaC23H18ClN3OS2
Molecular Weight452.00 g/mol
Exact Mass451.06
IUPAC Name2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C#N)c(C)c1C
InChIInChI=1S/C23H18ClN3OS2/c1-13-14(2)17(11-25)23(26-15(13)3)29-12-22(28)27-18-6-4-5-7-20(18)30-21-9-8-16(24)10-19(21)27/h4-10H,12H2,1-3H3
InChIKeyYOBHNSSOBSOETD-UHFFFAOYSA-N
XLogP6.45
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-(4-chlorophenyl)-6-(4-methylphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylpyridine-3-carbonitrile
CID 3165565
4-amino-2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 5056344
1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 112782888
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 17438795
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
1-(2-chlorophenothiazin-10-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 54337450

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile (CID 4089022) is 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is Cc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)c(C#N)c(C)c1C.
What is the InChIKey of 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is YOBHNSSOBSOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3OS2/c1-13-14(2)17(11-25)23(26-15(13)3)29-12-22(28)27-18-6-4-5-7-20(18)30-21-9-8-16(24)10-19(21)27/h4-10H,12H2,1-3H3.
What are the key properties of 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile?
2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 452.00 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 4089022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).