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

C21H19N3O3S — CID 135927974

IUPAC8-(4-hydroxyphenyl)-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(-c3ccc(O)cc3)cc12
InChIInChI=1S/C21H19N3O3S/c25-14-4-1-12(2-5-14)13-3-6-17-16(9-13)19-20(28-17)21(27)23-18(22-19)11-24-8-7-15(26)10-24/h1-6,9,15,25-26H,7-8,10-11H2,(H,22,23,27)/t15-/m0/s1
InChIKeyUPKYTOHUEMELIK-HNNXBMFYSA-N
MW393.47 g/mol
LogP3.08
Rot. Bonds3

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

8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927974) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927974
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name8-(4-hydroxyphenyl)-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(-c3ccc(O)cc3)cc12
InChIInChI=1S/C21H19N3O3S/c25-14-4-1-12(2-5-14)13-3-6-17-16(9-13)19-20(28-17)21(27)23-18(22-19)11-24-8-7-15(26)10-24/h1-6,9,15,25-26H,7-8,10-11H2,(H,22,23,27)/t15-/m0/s1
InChIKeyUPKYTOHUEMELIK-HNNXBMFYSA-N
XLogP3.08
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
Benzothienopyrimidinone deriv., 14f
CID 135927949
Benzothienopyrimidinone deriv., 14m
CID 135927952
Benzothienopyrimidinone deriv., 20b
CID 135927973
[1]Benzothieno[3,2-d]pyrimidin-4(3H)-one, 2-[(dimethylamino)methyl]-8-(4-hydroxyphenyl)-
CID 135928469
Benzothienopyrimidinone deriv., 18a
CID 135927969
Benzothienopyrimidinone deriv., 18b
CID 135927970
Benzothienopyrimidinone deriv., 20e
CID 135927979
Benzothienopyrimidinone deriv., 19b
CID 135927971
Benzothienopyrimidinone deriv., 19c
CID 135927972
Benzothienopyrimidinone deriv., 20d
CID 135927978
Benzothienopyrimidinone deriv., 14l
CID 135927951

Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927974) is 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-hydroxyphenyl)-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(-c3ccc(O)cc3)cc12.
What is the InChIKey of 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is UPKYTOHUEMELIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-14-4-1-12(2-5-14)13-3-6-17-16(9-13)19-20(28-17)21(27)23-18(22-19)11-24-8-7-15(26)10-24/h1-6,9,15,25-26H,7-8,10-11H2,(H,22,23,27)/t15-/m0/s1.
What are the key properties of 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxyphenyl)-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).