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

C22H24N4OS2 — CID 50908382

IUPAC2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21
InChIInChI=1S/C22H24N4OS2/c1-2-12-26-16-9-5-4-8-15(16)23-22(26)28-13-11-18-24-20(27)19-14-7-3-6-10-17(14)29-21(19)25-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,24,25,27)
InChIKeyCRMIDORFUMJXFH-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.96
Rot. Bonds6

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

2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 50908382) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID50908382
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCCn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21
InChIInChI=1S/C22H24N4OS2/c1-2-12-26-16-9-5-4-8-15(16)23-22(26)28-13-11-18-24-20(27)19-14-7-3-6-10-17(14)29-21(19)25-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,24,25,27)
InChIKeyCRMIDORFUMJXFH-UHFFFAOYSA-N
XLogP4.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 50908382) is 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCn1c(SCCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc21.
What is the InChIKey of 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is CRMIDORFUMJXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-2-12-26-16-9-5-4-8-15(16)23-22(26)28-13-11-18-24-20(27)19-14-7-3-6-10-17(14)29-21(19)25-18/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,24,25,27).
What are the key properties of 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 424.60 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-propylbenzimidazol-2-yl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 50908382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).