ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C23H32N4O4S — CID 136761576

IUPACethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C23H32N4O4S/c1-6-8-9-10-13-32-23-25-22-24-15(3)19(21(28)31-7-2)20(27(22)26-23)16-11-12-17(29-4)18(14-16)30-5/h11-12,14,20H,6-10,13H2,1-5H3,(H,24,25,26)/t20-/m0/s1
InChIKeyVXLRTSDMQYHJPV-FQEVSTJZSA-N
MW460.60 g/mol
LogP4.82
Rot. Bonds11

About ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136761576) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136761576
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Nameethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N2
InChIInChI=1S/C23H32N4O4S/c1-6-8-9-10-13-32-23-25-22-24-15(3)19(21(28)31-7-2)20(27(22)26-23)16-11-12-17(29-4)18(14-16)30-5/h11-12,14,20H,6-10,13H2,1-5H3,(H,24,25,26)/t20-/m0/s1
InChIKeyVXLRTSDMQYHJPV-FQEVSTJZSA-N
XLogP4.82
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (7R)-7-(4-bromophenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136761569
ethyl 7-(4-chlorophenyl)-5-methyl-2-pentylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572539
1-[2-butylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135694482
propan-2-yl 2-butylsulfanyl-7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694437
prop-2-enyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694472
ethyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806399
methyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695377
benzyl 2-butylsulfanyl-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694733
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135817192
benzyl 2-ethylsulfanyl-7-(4-hexoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695381
methyl 2-butylsulfanyl-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694668
methyl 2-butylsulfanyl-7-(3-ethoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694445

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136761576) is ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N2.
What is the InChIKey of ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VXLRTSDMQYHJPV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-6-8-9-10-13-32-23-25-22-24-15(3)19(21(28)31-7-2)20(27(22)26-23)16-11-12-17(29-4)18(14-16)30-5/h11-12,14,20H,6-10,13H2,1-5H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 460.60 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-7-(3,4-dimethoxyphenyl)-2-hexylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136761576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).