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

C14H15N3OS — CID 135927911

IUPAC2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C14H15N3OS/c1-8-4-5-10-9(6-8)12-13(19-10)14(18)16-11(15-12)7-17(2)3/h4-6H,7H2,1-3H3,(H,15,16,18)
InChIKeyHBJGQSLQQKVOJA-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.51
Rot. Bonds2

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

2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927911) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927911
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C14H15N3OS/c1-8-4-5-10-9(6-8)12-13(19-10)14(18)16-11(15-12)7-17(2)3/h4-6H,7H2,1-3H3,(H,15,16,18)
InChIKeyHBJGQSLQQKVOJA-UHFFFAOYSA-N
XLogP2.51
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
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., 6b
CID 135856859
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 8
CID 135856902

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927911) is 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is HBJGQSLQQKVOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-8-4-5-10-9(6-8)12-13(19-10)14(18)16-11(15-12)7-17(2)3/h4-6H,7H2,1-3H3,(H,15,16,18).
What are the key properties of 2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 273.36 g/mol, XLogP of 2.51, 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-methyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).