2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C20H21N3OS — CID 2981436

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccnc(SCC(=O)n2c3c(c4ccccc42)CC(C)CC3)n1
InChIInChI=1S/C20H21N3OS/c1-13-7-8-18-16(11-13)15-5-3-4-6-17(15)23(18)19(24)12-25-20-21-10-9-14(2)22-20/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyALHYZLLOLSMNAA-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.30
Rot. Bonds3

About 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 2981436) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID2981436
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCc1ccnc(SCC(=O)n2c3c(c4ccccc42)CC(C)CC3)n1
InChIInChI=1S/C20H21N3OS/c1-13-7-8-18-16(11-13)15-5-3-4-6-17(15)23(18)19(24)12-25-20-21-10-9-14(2)22-20/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyALHYZLLOLSMNAA-UHFFFAOYSA-N
XLogP4.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone with MolForge

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Related Compounds

Aminopyrimidine deriv. 10
CID 6539888
1-(4-fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(pyrimidin-5-yl)-1H-indole
CID 52942395
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
1-(4-Isopropyl-phenyl)-3-(pyrimidin-2-ylsulfanyl)-pyrrolidine-2,5-dione
CID 2931560
3-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 3838402
1-(2,3-Dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 4819309
1-(2-Methylindolin-1-yl)-2-(2-pyrimidylthio)ethanone
CID 16488278
1-(2,3-dimethyl-1H-indol-1-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 660951
9-(((1-methyl-1H-imidazol-2-yl)sulfanyl)acetyl)-2,3,4,9-tetrahydro-1H-carbazole
CID 750439
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(1-methyl-5-phenyl-1H-imidazol-2-ylsulfanyl)-ethanone
CID 1169875
1-[4-[4-[[4-(1-Methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11510156

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 2981436) is 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is Cc1ccnc(SCC(=O)n2c3c(c4ccccc42)CC(C)CC3)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is ALHYZLLOLSMNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-13-7-8-18-16(11-13)15-5-3-4-6-17(15)23(18)19(24)12-25-20-21-10-9-14(2)22-20/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 351.48 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-1-(3-methyl-1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 2981436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).