2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one

C22H25N3OS — CID 23831317

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H25N3OS/c1-4-20(27-22-23-14(2)13-15(3)24-22)21(26)25-18-11-7-5-9-16(18)17-10-6-8-12-19(17)25/h5,7,9,11,13,20H,4,6,8,10,12H2,1-3H3
InChIKeySJWUQWNQCNDHKZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.14
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one (PubChem CID 23831317) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one
PubChem CID23831317
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one
SMILESCCC(Sc1nc(C)cc(C)n1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C22H25N3OS/c1-4-20(27-22-23-14(2)13-15(3)24-22)21(26)25-18-11-7-5-9-16(18)17-10-6-8-12-19(17)25/h5,7,9,11,13,20H,4,6,8,10,12H2,1-3H3
InChIKeySJWUQWNQCNDHKZ-UHFFFAOYSA-N
XLogP5.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one (CID 23831317) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one is CCC(Sc1nc(C)cc(C)n1)C(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one?
The InChIKey is SJWUQWNQCNDHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-4-20(27-22-23-14(2)13-15(3)24-22)21(26)25-18-11-7-5-9-16(18)17-10-6-8-12-19(17)25/h5,7,9,11,13,20H,4,6,8,10,12H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one has a molecular weight of 379.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)butan-1-one is sourced from PubChem (CID 23831317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).