4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one

C22H19ClN4OS — CID 90198815

IUPAC4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one
SMILESO=c1nc(CCc2ccc(Cl)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H19ClN4OS/c23-14-1-2-15(25-12-14)3-4-16-8-10-27(22(28)26-16)17-5-6-18-19-7-9-24-13-21(19)29-20(18)11-17/h1-2,5-6,8,10-12,24H,3-4,7,9,13H2
InChIKeySSTDBOGGVANQFT-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.93
Rot. Bonds4

About 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one

4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one (PubChem CID 90198815) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one
PubChem CID90198815
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one
SMILESO=c1nc(CCc2ccc(Cl)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3
InChIInChI=1S/C22H19ClN4OS/c23-14-1-2-15(25-12-14)3-4-16-8-10-27(22(28)26-16)17-5-6-18-19-7-9-24-13-21(19)29-20(18)11-17/h1-2,5-6,8,10-12,24H,3-4,7,9,13H2
InChIKeySSTDBOGGVANQFT-UHFFFAOYSA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one?
The IUPAC name of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one (CID 90198815) is 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one.
What is the SMILES notation for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one?
The canonical SMILES for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one is O=c1nc(CCc2ccc(Cl)cn2)ccn1-c1ccc2c3c(sc2c1)CNCC3.
What is the InChIKey of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one?
The InChIKey is SSTDBOGGVANQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-14-1-2-15(25-12-14)3-4-16-8-10-27(22(28)26-16)17-5-6-18-19-7-9-24-13-21(19)29-20(18)11-17/h1-2,5-6,8,10-12,24H,3-4,7,9,13H2.
What are the key properties of 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one?
4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one has a molecular weight of 422.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-2-pyridinyl)ethyl]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridin-7-yl)pyrimidin-2-one is sourced from PubChem (CID 90198815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).