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

C12H10ClN3OS — CID 135856912

IUPAC8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-14-5-9-15-10-7-4-6(13)2-3-8(7)18-11(10)12(17)16-9/h2-4,14H,5H2,1H3,(H,15,16,17)
InChIKeyQQWAYVLBNKWVHL-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.51
Rot. Bonds2

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

8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856912) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856912
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-14-5-9-15-10-7-4-6(13)2-3-8(7)18-11(10)12(17)16-9/h2-4,14H,5H2,1H3,(H,15,16,17)
InChIKeyQQWAYVLBNKWVHL-UHFFFAOYSA-N
XLogP2.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
8-Chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566503
Benzothienopyrimidinone deriv., 6a
CID 135856854
Benzothienopyrimidinone deriv., 6b
CID 135856859
Benzothienopyrimidinone deriv., 6d
CID 135856860
Benzothienopyrimidinone deriv., 6l
CID 135856881
Benzothienopyrimidinone deriv., 6h
CID 135856896
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 6j
CID 135856913
Benzothienopyrimidinone deriv., 6k
CID 135856921
Benzothienopyrimidinone deriv., 9
CID 135927906

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856912) is 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is QQWAYVLBNKWVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-14-5-9-15-10-7-4-6(13)2-3-8(7)18-11(10)12(17)16-9/h2-4,14H,5H2,1H3,(H,15,16,17).
What are the key properties of 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 279.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(methylaminomethyl)-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).