2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

C18H17N3OS2 — CID 135927929

IUPAC2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C18H17N3OS2/c1-10-8-23-9-13(10)11-4-5-14-12(6-11)16-17(24-14)18(22)20-15(19-16)7-21(2)3/h4-6,8-9H,7H2,1-3H3,(H,19,20,22)
InChIKeyISYNRKKNWPXOCT-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.24
Rot. Bonds3

About 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one

2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927929) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927929
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C18H17N3OS2/c1-10-8-23-9-13(10)11-4-5-14-12(6-11)16-17(24-14)18(22)20-15(19-16)7-21(2)3/h4-6,8-9H,7H2,1-3H3,(H,19,20,22)
InChIKeyISYNRKKNWPXOCT-UHFFFAOYSA-N
XLogP4.24
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927929) is 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1cscc1-c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is ISYNRKKNWPXOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-10-8-23-9-13(10)11-4-5-14-12(6-11)16-17(24-14)18(22)20-15(19-16)7-21(2)3/h4-6,8-9H,7H2,1-3H3,(H,19,20,22).
What are the key properties of 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(4-methylthiophen-3-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).