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Benzothienopyrimidinone deriv., 6h

C16H16ClN3O2S — CID 135856896

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

IUPAC8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22)
InChIKeyOXVJMSLQZGSFME-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.75
Rot. Bonds2

About Benzothienopyrimidinone deriv., 6h

Benzothienopyrimidinone deriv., 6h (PubChem CID 135856896) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound NameBenzothienopyrimidinone deriv., 6h
PubChem CID135856896
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22)
InChIKeyOXVJMSLQZGSFME-UHFFFAOYSA-N
XLogP2.75
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Benzothienopyrimidinone deriv., 6h?
The IUPAC name of Benzothienopyrimidinone deriv., 6h (CID 135856896) is 8-chloro-2-[(4-hydroxypiperidin-1-yl)methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for Benzothienopyrimidinone deriv., 6h?
The canonical SMILES for Benzothienopyrimidinone deriv., 6h is O=c1[nH]c(CN2CCC(O)CC2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of Benzothienopyrimidinone deriv., 6h?
The InChIKey is OXVJMSLQZGSFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-9-1-2-12-11(7-9)14-15(23-12)16(22)19-13(18-14)8-20-5-3-10(21)4-6-20/h1-2,7,10,21H,3-6,8H2,(H,18,19,22).
What are the key properties of Benzothienopyrimidinone deriv., 6h?
Benzothienopyrimidinone deriv., 6h has a molecular weight of 349.84 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Benzothienopyrimidinone deriv., 6h is sourced from PubChem (CID 135856896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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