methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C30H29N5O4S — CID 135793322

IUPACmethyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H29N5O4S/c1-4-39-24-13-9-8-12-23(24)32-27(36)25-19(2)31-29-33-30(40-18-20-10-6-5-7-11-20)34-35(29)26(25)21-14-16-22(17-15-21)28(37)38-3/h5-17,26H,4,18H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyGIEKURHPQSZHSO-UHFFFAOYSA-N
MW555.66 g/mol
LogP5.68
Rot. Bonds9

About methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135793322) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID135793322
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC Namemethyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H29N5O4S/c1-4-39-24-13-9-8-12-23(24)32-27(36)25-19(2)31-29-33-30(40-18-20-10-6-5-7-11-20)34-35(29)26(25)21-14-16-22(17-15-21)28(37)38-3/h5-17,26H,4,18H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyGIEKURHPQSZHSO-UHFFFAOYSA-N
XLogP5.68
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate with MolForge

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Related Compounds

2-benzylsulfanyl-7-(4-tert-butylphenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793300
methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662856
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158
2-benzylsulfanyl-7-(4-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4187242
(7R)-2-benzylsulfanyl-N-(2-methoxyphenyl)-5-methyl-7-(4-methylsulfanylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720245
2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660121
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793197
4-[(7R)-2-[(4-chlorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136720290
N-(2-ethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792752
4-(2-benzylsulfanyl-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135792851
4-[(7S)-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 136774229
2-butylsulfanyl-7-(4-chlorophenyl)-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660149

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135793322) is methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is GIEKURHPQSZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-4-39-24-13-9-8-12-23(24)32-27(36)25-19(2)31-29-33-30(40-18-20-10-6-5-7-11-20)34-35(29)26(25)21-14-16-22(17-15-21)28(37)38-3/h5-17,26H,4,18H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 555.66 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-benzylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).