methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H19N5O3S2 — CID 8784461

IUPACmethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N5O3S2/c1-8-12-15(24)19-11(20-16(12)28-13(8)17(25)26-2)7-27-18-22-21-14(9-3-4-9)23(18)10-5-6-10/h9-10H,3-7H2,1-2H3,(H,19,20,24)
InChIKeyDJQFICWIQVPYRA-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8784461) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8784461
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Namemethyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(CSc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H19N5O3S2/c1-8-12-15(24)19-11(20-16(12)28-13(8)17(25)26-2)7-27-18-22-21-14(9-3-4-9)23(18)10-5-6-10/h9-10H,3-7H2,1-2H3,(H,19,20,24)
InChIKeyDJQFICWIQVPYRA-UHFFFAOYSA-N
XLogP3.18
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-methyl-4-oxo-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8025240
methyl 2-[(4-chlorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602593
methyl 2-[(2-fluorophenyl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8585091
methyl 2-[[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2999964
methyl 2-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602632
methyl 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2653604
methyl 2-[[cycloheptyl(methyl)amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16577817
methyl 3-cyclopropyl-4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 24653156
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
methyl 5-methyl-4-oxo-2-[(propan-2-ylamino)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 24714576
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
methyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8970981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 8784461) is methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(CSc3nnc(C4CC4)n3C3CC3)[nH]c(=O)c2c1C.
What is the InChIKey of methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DJQFICWIQVPYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-8-12-15(24)19-11(20-16(12)28-13(8)17(25)26-2)7-27-18-22-21-14(9-3-4-9)23(18)10-5-6-10/h9-10H,3-7H2,1-2H3,(H,19,20,24).
What are the key properties of methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 417.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8784461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).