2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H15ClN2O2S — CID 1007076

IUPAC2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccccc3Cl)o2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H15ClN2O2S/c21-13-7-3-1-5-11(13)14-9-10-15(25-14)18-22-19(24)17-12-6-2-4-8-16(12)26-20(17)23-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,23,24)
InChIKeyZDOVBFKHVVVEPI-UHFFFAOYSA-N
MW382.87 g/mol
LogP5.44
Rot. Bonds2

About 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 1007076) has the molecular formula C20H15ClN2O2S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID1007076
Molecular FormulaC20H15ClN2O2S
Molecular Weight382.87 g/mol
Exact Mass382.05
IUPAC Name2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccccc3Cl)o2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C20H15ClN2O2S/c21-13-7-3-1-5-11(13)14-9-10-15(25-14)18-22-19(24)17-12-6-2-4-8-16(12)26-20(17)23-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,23,24)
InChIKeyZDOVBFKHVVVEPI-UHFFFAOYSA-N
XLogP5.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.87
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4736269
2-(2-chloroanilino)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 13303543
2-(4-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135964434
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
5-(6-oxo-1H-pyridin-2-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 126830724
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 624915
2-(6-oxo-1H-pyridazin-3-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830711
2-(3-hydroxyphenyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 703281
5-(3-bromophenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 1015929
2-(1-methyltriazol-4-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126830731
2-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8585475

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 1007076) is 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(-c3ccccc3Cl)o2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ZDOVBFKHVVVEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2S/c21-13-7-3-1-5-11(13)14-9-10-15(25-14)18-22-19(24)17-12-6-2-4-8-16(12)26-20(17)23-18/h1,3,5,7,9-10H,2,4,6,8H2,(H,22,23,24).
What are the key properties of 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 382.87 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)furan-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1007076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).