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

C14H14ClN3OS — CID 135856913

IUPAC8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C14H14ClN3OS/c1-18(2)6-5-11-16-12-9-7-8(15)3-4-10(9)20-13(12)14(19)17-11/h3-4,7H,5-6H2,1-2H3,(H,16,17,19)
InChIKeyRKJBOGXNNPWZEW-UHFFFAOYSA-N
MW307.81 g/mol
LogP2.90
Rot. Bonds3

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

8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856913) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856913
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC Name8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESCN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIInChI=1S/C14H14ClN3OS/c1-18(2)6-5-11-16-12-9-7-8(15)3-4-10(9)20-13(12)14(19)17-11/h3-4,7H,5-6H2,1-2H3,(H,16,17,19)
InChIKeyRKJBOGXNNPWZEW-UHFFFAOYSA-N
XLogP2.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856913) is 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is RKJBOGXNNPWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-18(2)6-5-11-16-12-9-7-8(15)3-4-10(9)20-13(12)14(19)17-11/h3-4,7H,5-6H2,1-2H3,(H,16,17,19).
What are the key properties of 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 307.81 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).