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Benzothienopyrimidinone deriv., 6j

C14H14ClN3OS — CID 135856913

Data last refreshed: (MolForge compound catalog, from PubChem)

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 Benzothienopyrimidinone deriv., 6j

Benzothienopyrimidinone deriv., 6j (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 NameBenzothienopyrimidinone deriv., 6j
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 Benzothienopyrimidinone deriv., 6j?
The IUPAC name of Benzothienopyrimidinone deriv., 6j (CID 135856913) is 8-chloro-2-[2-(dimethylamino)ethyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for Benzothienopyrimidinone deriv., 6j?
The canonical SMILES for Benzothienopyrimidinone deriv., 6j is CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1.
What is the InChIKey of Benzothienopyrimidinone deriv., 6j?
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 Benzothienopyrimidinone deriv., 6j?
Benzothienopyrimidinone deriv., 6j 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 Benzothienopyrimidinone deriv., 6j is sourced from PubChem (CID 135856913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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