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

C15H14ClN3O2S — CID 135566503

IUPAC8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKeyDSUSQUXNJRQJMI-VIFPVBQESA-N
MW335.82 g/mol
LogP2.36
Rot. Bonds2

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

8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135566503) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135566503
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Name8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12
InChIInChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKeyDSUSQUXNJRQJMI-VIFPVBQESA-N
XLogP2.36
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135566503) is 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is DSUSQUXNJRQJMI-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1.
What are the key properties of 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 335.82 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).