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

C17H16N4OS — CID 135927961

IUPAC2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H16N4OS/c1-21(2)9-14-19-15-11-8-10(12-4-3-7-18-12)5-6-13(11)23-16(15)17(22)20-14/h3-8,18H,9H2,1-2H3,(H,19,20,22)
InChIKeyYJNHMIYBHYMVLJ-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.19
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927961) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927961
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H16N4OS/c1-21(2)9-14-19-15-11-8-10(12-4-3-7-18-12)5-6-13(11)23-16(15)17(22)20-14/h3-8,18H,9H2,1-2H3,(H,19,20,22)
InChIKeyYJNHMIYBHYMVLJ-UHFFFAOYSA-N
XLogP3.19
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927961) is 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is YJNHMIYBHYMVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-21(2)9-14-19-15-11-8-10(12-4-3-7-18-12)5-6-13(11)23-16(15)17(22)20-14/h3-8,18H,9H2,1-2H3,(H,19,20,22).
What are the key properties of 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-(1H-pyrrol-2-yl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).