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

C20H21N3O2S — CID 135927979

IUPAC8-[(E)-2-cyclopropylethenyl]-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(/C=C/C3CC3)cc12
InChIInChI=1S/C20H21N3O2S/c24-14-7-8-23(10-14)11-17-21-18-15-9-13(4-3-12-1-2-12)5-6-16(15)26-19(18)20(25)22-17/h3-6,9,12,14,24H,1-2,7-8,10-11H2,(H,21,22,25)/b4-3+/t14-/m0/s1
InChIKeyOLLSIGPBXQELDV-XGACYXMMSA-N
MW367.47 g/mol
LogP3.13
Rot. Bonds4

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

8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 135927979) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID135927979
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name8-[(E)-2-cyclopropylethenyl]-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(/C=C/C3CC3)cc12
InChIInChI=1S/C20H21N3O2S/c24-14-7-8-23(10-14)11-17-21-18-15-9-13(4-3-12-1-2-12)5-6-16(15)26-19(18)20(25)22-17/h3-6,9,12,14,24H,1-2,7-8,10-11H2,(H,21,22,25)/b4-3+/t14-/m0/s1
InChIKeyOLLSIGPBXQELDV-XGACYXMMSA-N
XLogP3.13
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

Benzothienopyrimidinone deriv., 20a
CID 135856841
Benzothienopyrimidinone deriv., 14a
CID 135927946
Benzothienopyrimidinone deriv., 20b
CID 135927973
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
8-Chloro-2-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
CID 135566503
Benzothienopyrimidinone deriv., 10b
CID 135856897
Benzothienopyrimidinone deriv., 10a
CID 135927911
Benzothienopyrimidinone deriv., 11a
CID 135927912
Benzothienopyrimidinone deriv., 14b
CID 135927920
Benzothienopyrimidinone deriv., 15a
CID 135927928

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 135927979) is 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-[(E)-2-cyclopropylethenyl]-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(/C=C/C3CC3)cc12.
What is the InChIKey of 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is OLLSIGPBXQELDV-XGACYXMMSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-14-7-8-23(10-14)11-17-21-18-15-9-13(4-3-12-1-2-12)5-6-16(15)26-19(18)20(25)22-17/h3-6,9,12,14,24H,1-2,7-8,10-11H2,(H,21,22,25)/b4-3+/t14-/m0/s1.
What are the key properties of 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one?
8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-cyclopropylethenyl]-2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135927979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).