7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

C16H18N2OS — CID 166429148

IUPAC7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2sc3c(=O)n(CC(C)C)cnc3c2cc1C
InChIInChI=1S/C16H18N2OS/c1-9(2)7-18-8-17-14-12-5-10(3)11(4)6-13(12)20-15(14)16(18)19/h5-6,8-9H,7H2,1-4H3
InChIKeyCCJDPXXCDIWICL-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.88
Rot. Bonds2

About 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one

7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 166429148) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID166429148
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cc2sc3c(=O)n(CC(C)C)cnc3c2cc1C
InChIInChI=1S/C16H18N2OS/c1-9(2)7-18-8-17-14-12-5-10(3)11(4)6-13(12)20-15(14)16(18)19/h5-6,8-9H,7H2,1-4H3
InChIKeyCCJDPXXCDIWICL-UHFFFAOYSA-N
XLogP3.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 14a
CID 135927946
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 11b
CID 135927939
Benzothienopyrimidinone deriv., 12a
CID 135927940
Benzothienopyrimidinone deriv., 14c
CID 135927947
Benzothienopyrimidinone deriv., 13b
CID 135927958
Benzothienopyrimidinone deriv., 14g
CID 135927922
{[3-(3-Methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
CID 3244591

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 166429148) is 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1cc2sc3c(=O)n(CC(C)C)cnc3c2cc1C.
What is the InChIKey of 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is CCJDPXXCDIWICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-9(2)7-18-8-17-14-12-5-10(3)11(4)6-13(12)20-15(14)16(18)19/h5-6,8-9H,7H2,1-4H3.
What are the key properties of 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one?
7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 286.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 166429148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).