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

C18H20N4OS — CID 135927958

IUPAC2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C18H20N4OS/c1-21(2)9-5-6-12-7-8-14-13(10-12)16-17(24-14)18(23)20-15(19-16)11-22(3)4/h7-8,10H,9,11H2,1-4H3,(H,19,20,23)
InChIKeyBXADXKNHUSVYFU-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.11
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927958) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927958
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C18H20N4OS/c1-21(2)9-5-6-12-7-8-14-13(10-12)16-17(24-14)18(23)20-15(19-16)11-22(3)4/h7-8,10H,9,11H2,1-4H3,(H,19,20,23)
InChIKeyBXADXKNHUSVYFU-UHFFFAOYSA-N
XLogP2.11
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927958) is 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is BXADXKNHUSVYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-21(2)9-5-6-12-7-8-14-13(10-12)16-17(24-14)18(23)20-15(19-16)11-22(3)4/h7-8,10H,9,11H2,1-4H3,(H,19,20,23).
What are the key properties of 2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 2.11, 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-[3-(dimethylamino)prop-1-ynyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).