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

C19H17N3O2S2 — CID 135856841

IUPAC2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIInChI=1S/C19H17N3O2S2/c23-13-3-5-22(8-13)9-16-20-17-14-7-11(12-4-6-25-10-12)1-2-15(14)26-18(17)19(24)21-16/h1-2,4,6-7,10,13,23H,3,5,8-9H2,(H,20,21,24)/t13-/m0/s1
InChIKeyJZJFOEZBTQXBKQ-ZDUSSCGKSA-N
MW383.50 g/mol
LogP3.43
Rot. Bonds3

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

2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135856841) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135856841
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIInChI=1S/C19H17N3O2S2/c23-13-3-5-22(8-13)9-16-20-17-14-7-11(12-4-6-25-10-12)1-2-15(14)26-18(17)19(24)21-16/h1-2,4,6-7,10,13,23H,3,5,8-9H2,(H,20,21,24)/t13-/m0/s1
InChIKeyJZJFOEZBTQXBKQ-ZDUSSCGKSA-N
XLogP3.43
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135856841) is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12.
What is the InChIKey of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is JZJFOEZBTQXBKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c23-13-3-5-22(8-13)9-16-20-17-14-7-11(12-4-6-25-10-12)1-2-15(14)26-18(17)19(24)21-16/h1-2,4,6-7,10,13,23H,3,5,8-9H2,(H,20,21,24)/t13-/m0/s1.
What are the key properties of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 383.50 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-thiophen-3-yl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135856841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).