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

C17H19N3OS — CID 136653728

IUPAC8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC=C(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C17H19N3OS/c1-5-10(2)11-6-7-13-12(8-11)15-16(22-13)17(21)19-14(18-15)9-20(3)4/h5-8H,9H2,1-4H3,(H,18,19,21)
InChIKeyLSTBMNBFLKVTKZ-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.62
Rot. Bonds3

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

8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 136653728) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID136653728
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCC=C(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIInChI=1S/C17H19N3OS/c1-5-10(2)11-6-7-13-12(8-11)15-16(22-13)17(21)19-14(18-15)9-20(3)4/h5-8H,9H2,1-4H3,(H,18,19,21)
InChIKeyLSTBMNBFLKVTKZ-UHFFFAOYSA-N
XLogP3.62
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.62
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 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 136653728) is 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CC=C(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1.
What is the InChIKey of 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is LSTBMNBFLKVTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-5-10(2)11-6-7-13-12(8-11)15-16(22-13)17(21)19-14(18-15)9-20(3)4/h5-8H,9H2,1-4H3,(H,18,19,21).
What are the key properties of 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 313.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-2-en-2-yl-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136653728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).