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

C24H24ClN5OS2 — CID 2108760

IUPAC2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C24H24ClN5OS2/c25-17-11-5-3-9-15(17)21-28-29-24(30(21)14-7-1-2-8-14)32-13-19-26-22(31)20-16-10-4-6-12-18(16)33-23(20)27-19/h3,5,9,11,14H,1-2,4,6-8,10,12-13H2,(H,26,27,31)
InChIKeyVNISIBGGVNNUDD-UHFFFAOYSA-N
MW498.08 g/mol
LogP6.18
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 2108760) has the molecular formula C24H24ClN5OS2 and a molecular weight of 498.08 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID2108760
Molecular FormulaC24H24ClN5OS2
Molecular Weight498.08 g/mol
Exact Mass497.11
IUPAC Name2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C24H24ClN5OS2/c25-17-11-5-3-9-15(17)21-28-29-24(30(21)14-7-1-2-8-14)32-13-19-26-22(31)20-16-10-4-6-12-18(16)33-23(20)27-19/h3,5,9,11,14H,1-2,4,6-8,10,12-13H2,(H,26,27,31)
InChIKeyVNISIBGGVNNUDD-UHFFFAOYSA-N
XLogP6.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.08
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

10-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 5029688
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42966842
2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2122459
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
10-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 29463547
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 5042781
10-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3642796
3-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 60564894
2-[(2,3,5,6-tetramethylphenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7536389
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
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)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 2108760) is 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VNISIBGGVNNUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS2/c25-17-11-5-3-9-15(17)21-28-29-24(30(21)14-7-1-2-8-14)32-13-19-26-22(31)20-16-10-4-6-12-18(16)33-23(20)27-19/h3,5,9,11,14H,1-2,4,6-8,10,12-13H2,(H,26,27,31).
What are the key properties of 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 498.08 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2108760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).