2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C21H16N6O2S2 — CID 24630119

IUPAC2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccncc3)n2C2CC2)nc2scc(-c3ccco3)c12
InChIInChI=1S/C21H16N6O2S2/c28-19-17-14(15-2-1-9-29-15)10-30-20(17)24-16(23-19)11-31-21-26-25-18(27(21)13-3-4-13)12-5-7-22-8-6-12/h1-2,5-10,13H,3-4,11H2,(H,23,24,28)
InChIKeyANOQHHOSAJAHCL-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.53
Rot. Bonds6

About 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24630119) has the molecular formula C21H16N6O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24630119
Molecular FormulaC21H16N6O2S2
Molecular Weight448.53 g/mol
Exact Mass448.08
IUPAC Name2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2nnc(-c3ccncc3)n2C2CC2)nc2scc(-c3ccco3)c12
InChIInChI=1S/C21H16N6O2S2/c28-19-17-14(15-2-1-9-29-15)10-30-20(17)24-16(23-19)11-31-21-26-25-18(27(21)13-3-4-13)12-5-7-22-8-6-12/h1-2,5-10,13H,3-4,11H2,(H,23,24,28)
InChIKeyANOQHHOSAJAHCL-UHFFFAOYSA-N
XLogP4.53
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794126
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24623048
1-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]piperidin-1-ium-4-carboxamide
CID 9291984
2-[1-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 16586670
2-[[5-(furan-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 25408886
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-[(3,5-dimethylpiperidin-1-yl)methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197513
5-(furan-2-yl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 18197519
2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 11933253
3-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-1,2,4-oxadiazole
CID 30794127
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 112782014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 24630119) is 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(-c3ccncc3)n2C2CC2)nc2scc(-c3ccco3)c12.
What is the InChIKey of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ANOQHHOSAJAHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S2/c28-19-17-14(15-2-1-9-29-15)10-30-20(17)24-16(23-19)11-31-21-26-25-18(27(21)13-3-4-13)12-5-7-22-8-6-12/h1-2,5-10,13H,3-4,11H2,(H,23,24,28).
What are the key properties of 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 448.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24630119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).