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

C21H19N3O2S — CID 135927973

IUPAC2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C21H19N3O2S/c25-15-8-9-24(11-15)12-18-22-19-16-10-14(13-4-2-1-3-5-13)6-7-17(16)27-20(19)21(26)23-18/h1-7,10,15,25H,8-9,11-12H2,(H,22,23,26)/t15-/m0/s1
InChIKeyRVEDMOLIJBWGQX-HNNXBMFYSA-N
MW377.47 g/mol
LogP3.37
Rot. Bonds3

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

2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927973) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927973
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C21H19N3O2S/c25-15-8-9-24(11-15)12-18-22-19-16-10-14(13-4-2-1-3-5-13)6-7-17(16)27-20(19)21(26)23-18/h1-7,10,15,25H,8-9,11-12H2,(H,22,23,26)/t15-/m0/s1
InChIKeyRVEDMOLIJBWGQX-HNNXBMFYSA-N
XLogP3.37
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
Benzothienopyrimidinone deriv., 14d
CID 135927921
Benzothienopyrimidinone deriv., 14i
CID 135927923
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20c
CID 135927974
8-[(E)-2-cyclopropylethenyl]-2-[(dimethylamino)methyl][1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566502
Benzothienopyrimidinone deriv., 14h
CID 135927950
Benzothienopyrimidinone deriv., 20e
CID 135927979
8-Chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566503
Benzothienopyrimidinone deriv., 6h
CID 135856896
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 10a
CID 135927911

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927973) is 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccccc3)cc12.
What is the InChIKey of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is RVEDMOLIJBWGQX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-15-8-9-24(11-15)12-18-22-19-16-10-14(13-4-2-1-3-5-13)6-7-17(16)27-20(19)21(26)23-18/h1-7,10,15,25H,8-9,11-12H2,(H,22,23,26)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 377.47 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-8-phenyl-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).