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

C17H15N3OS2 — CID 135927928

IUPAC2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N3OS2/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyCXZABFFSXIOBBA-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.93
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927928) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927928
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC Name2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1
InChIInChI=1S/C17H15N3OS2/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21)
InChIKeyCXZABFFSXIOBBA-UHFFFAOYSA-N
XLogP3.93
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927928) is 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is CXZABFFSXIOBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-20(2)8-14-18-15-12-7-10(11-5-6-22-9-11)3-4-13(12)23-16(15)17(21)19-14/h3-7,9H,8H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 341.46 g/mol, XLogP of 3.93, 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-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).