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

C18H22N4OS — CID 135927977

IUPAC2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H22N4OS/c1-21(2)11-15-19-16-13-10-12(22-8-4-3-5-9-22)6-7-14(13)24-17(16)18(23)20-15/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,20,23)
InChIKeyMITSRVMYKFVRJP-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.19
Rot. Bonds3

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

2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927977) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927977
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1
InChIInChI=1S/C18H22N4OS/c1-21(2)11-15-19-16-13-10-12(22-8-4-3-5-9-22)6-7-14(13)24-17(16)18(23)20-15/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,20,23)
InChIKeyMITSRVMYKFVRJP-UHFFFAOYSA-N
XLogP3.19
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
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., 6b
CID 135856859
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 9
CID 135927906
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 11b
CID 135927939

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927977) is 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1.
What is the InChIKey of 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is MITSRVMYKFVRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21(2)11-15-19-16-13-10-12(22-8-4-3-5-9-22)6-7-14(13)24-17(16)18(23)20-15/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,20,23).
What are the key properties of 2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[(dimethylamino)methyl]-8-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 342.47 g/mol, XLogP of 3.19, 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-piperidin-1-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).