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

C13H12ClN3OS — CID 135856854

IUPAC8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyPRPKIYKNDIOAEU-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.85
Rot. Bonds2

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

8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856854) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856854
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C13H12ClN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18)
InChIKeyPRPKIYKNDIOAEU-UHFFFAOYSA-N
XLogP2.85
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14a
CID 135927946
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., 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., 6i
CID 135856912
Benzothienopyrimidinone deriv., 6j
CID 135856913
Benzothienopyrimidinone deriv., 6k
CID 135856921

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856854) is 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is PRPKIYKNDIOAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17(2)6-10-15-11-8-5-7(14)3-4-9(8)19-12(11)13(18)16-10/h3-5H,6H2,1-2H3,(H,15,16,18).
What are the key properties of 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 293.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(dimethylamino)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).