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

C15H13N3OS — CID 135927941

IUPAC2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C15H13N3OS/c1-4-9-5-6-11-10(7-9)13-14(20-11)15(19)17-12(16-13)8-18(2)3/h1,5-7H,8H2,2-3H3,(H,16,17,19)
InChIKeyVJZFGXCKDFGGEU-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.18
Rot. Bonds2

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

2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927941) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927941
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C15H13N3OS/c1-4-9-5-6-11-10(7-9)13-14(20-11)15(19)17-12(16-13)8-18(2)3/h1,5-7H,8H2,2-3H3,(H,16,17,19)
InChIKeyVJZFGXCKDFGGEU-UHFFFAOYSA-N
XLogP2.18
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
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., 20e
CID 135927979
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 8
CID 135856902
Benzothienopyrimidinone deriv., 6i
CID 135856912
Benzothienopyrimidinone deriv., 6j
CID 135856913

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927941) is 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is C#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is VJZFGXCKDFGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c1-4-9-5-6-11-10(7-9)13-14(20-11)15(19)17-12(16-13)8-18(2)3/h1,5-7H,8H2,2-3H3,(H,16,17,19).
What are the key properties of 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 283.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-8-ethynyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).