3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde

C17H14N2O2S — CID 66553668

IUPAC3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde
SMILESO=Cc1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C17H14N2O2S/c20-9-11-4-3-5-12(8-11)19-10-18-16-15(17(19)21)13-6-1-2-7-14(13)22-16/h3-5,8-10H,1-2,6-7H2
InChIKeyXXKAMWGQRJKSQO-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.14
Rot. Bonds2

About 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde

3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde (PubChem CID 66553668) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde
PubChem CID66553668
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde
SMILESO=Cc1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1
InChIInChI=1S/C17H14N2O2S/c20-9-11-4-3-5-12(8-11)19-10-18-16-15(17(19)21)13-6-1-2-7-14(13)22-16/h3-5,8-10H,1-2,6-7H2
InChIKeyXXKAMWGQRJKSQO-UHFFFAOYSA-N
XLogP3.14
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
3-(4-iodophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1319812
3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 66553994
3-[(3-chlorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 719105
4-(4-methoxyphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 930327
3-[(2,6-difluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 23795578
3-[(E)-3-phenylprop-2-enyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16571131
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
N-[(E)-(3-bromo-2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060036
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzamide
CID 137060126
2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)isoindole-1,3-dione
CID 1179008
3-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126081063

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde?
The IUPAC name of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde (CID 66553668) is 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde.
What is the SMILES notation for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde?
The canonical SMILES for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde is O=Cc1cccc(-n2cnc3sc4c(c3c2=O)CCCC4)c1.
What is the InChIKey of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde?
The InChIKey is XXKAMWGQRJKSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c20-9-11-4-3-5-12(8-11)19-10-18-16-15(17(19)21)13-6-1-2-7-14(13)22-16/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde?
3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde has a molecular weight of 310.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)benzaldehyde is sourced from PubChem (CID 66553668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).