2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H25N5OS3 — CID 2555135

IUPAC2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N5OS3/c1-13-14(2)31-21-19(13)20(28)23-17(24-21)12-30-22-26-25-18(11-16-9-6-10-29-16)27(22)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,23,24,28)
InChIKeyJWXFOJJHFNTLGM-UHFFFAOYSA-N
MW471.68 g/mol
LogP5.64
Rot. Bonds6

About 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2555135) has the molecular formula C22H25N5OS3 and a molecular weight of 471.68 g/mol. Its IUPAC name is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2555135
Molecular FormulaC22H25N5OS3
Molecular Weight471.68 g/mol
Exact Mass471.12
IUPAC Name2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N5OS3/c1-13-14(2)31-21-19(13)20(28)23-17(24-21)12-30-22-26-25-18(11-16-9-6-10-29-16)27(22)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,23,24,28)
InChIKeyJWXFOJJHFNTLGM-UHFFFAOYSA-N
XLogP5.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2577684
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 3597481
2-[[2-[(4-Benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
2-[[2-[(4-Benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 2530255
N-[2-(5-{[2-(cyclohexylamino)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2959860
2-[2-(4-Butyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid amide
CID 3180974
2-[[2-[[5-(4-Tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 3472943
N-{1-[4-allyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 9549126
2-[2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoylamino]thiophene-3-carboxamide
CID 42892631
5,6-dimethyl-2-[1-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2998372
(E)-2-(((4-allyl-5-(cinnamylthio)-4H-1,2,4-triazol-3-yl)methyl)thio)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one
CID 1601144

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 2555135) is 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CSc3nnc(Cc4cccs4)n3C3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JWXFOJJHFNTLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS3/c1-13-14(2)31-21-19(13)20(28)23-17(24-21)12-30-22-26-25-18(11-16-9-6-10-29-16)27(22)15-7-4-3-5-8-15/h6,9-10,15H,3-5,7-8,11-12H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 471.68 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2555135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).