2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C27H26FN5O4S2 — CID 4968789

IUPAC2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nnc(SC(C)c3nc4sc(C)c(C)c4c(=O)[nH]3)n2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C27H26FN5O4S2/c1-13-14(2)38-26-21(13)25(34)29-23(30-26)15(3)39-27-32-31-24(33(27)18-10-8-7-9-17(18)28)16-11-19(35-4)22(37-6)20(12-16)36-5/h7-12,15H,1-6H3,(H,29,30,34)
InChIKeyZUDHRSPWNPZOOR-UHFFFAOYSA-N
MW567.67 g/mol
LogP5.87
Rot. Bonds8

About 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4968789) has the molecular formula C27H26FN5O4S2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4968789
Molecular FormulaC27H26FN5O4S2
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1cc(-c2nnc(SC(C)c3nc4sc(C)c(C)c4c(=O)[nH]3)n2-c2ccccc2F)cc(OC)c1OC
InChIInChI=1S/C27H26FN5O4S2/c1-13-14(2)38-26-21(13)25(34)29-23(30-26)15(3)39-27-32-31-24(33(27)18-10-8-7-9-17(18)28)16-11-19(35-4)22(37-6)20(12-16)36-5/h7-12,15H,1-6H3,(H,29,30,34)
InChIKeyZUDHRSPWNPZOOR-UHFFFAOYSA-N
XLogP5.87
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 4968789) is 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1cc(-c2nnc(SC(C)c3nc4sc(C)c(C)c4c(=O)[nH]3)n2-c2ccccc2F)cc(OC)c1OC.
What is the InChIKey of 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZUDHRSPWNPZOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S2/c1-13-14(2)38-26-21(13)25(34)29-23(30-26)15(3)39-27-32-31-24(33(27)18-10-8-7-9-17(18)28)16-11-19(35-4)22(37-6)20(12-16)36-5/h7-12,15H,1-6H3,(H,29,30,34).
What are the key properties of 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 567.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(2-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).