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

C17H20N4OS — CID 135928470

IUPAC2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H20N4OS/c1-20(2)10-14-18-15-12-9-11(21-7-3-4-8-21)5-6-13(12)23-16(15)17(22)19-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19,22)
InChIKeyMACWFODIYDAOMY-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.80
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135928470) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135928470
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H20N4OS/c1-20(2)10-14-18-15-12-9-11(21-7-3-4-8-21)5-6-13(12)23-16(15)17(22)19-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19,22)
InChIKeyMACWFODIYDAOMY-UHFFFAOYSA-N
XLogP2.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.80
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-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135928470) is 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is MACWFODIYDAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-20(2)10-14-18-15-12-9-11(21-7-3-4-8-21)5-6-13(12)23-16(15)17(22)19-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,19,22).
What are the key properties of 2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 328.44 g/mol, XLogP of 2.80, 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-pyrrolidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135928470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).