ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate

C25H31N3O3S — CID 163676047

IUPACethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate
SMILESCCOC(=O)S[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H31N3O3S/c1-2-31-25(30)32-23-18-13-12-17(14-18)21(23)26-24(29)22-19-10-6-7-11-20(19)28(27-22)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21,23H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,23+/m0/s1
InChIKeyJGUJHRCLQPXILZ-ZDNGABSWSA-N
MW453.61 g/mol
LogP4.60
Rot. Bonds6

About ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate

ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate (PubChem CID 163676047) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate.

Molecular Properties

Compound Nameethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate
PubChem CID163676047
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Nameethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate
SMILESCCOC(=O)S[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2
InChIInChI=1S/C25H31N3O3S/c1-2-31-25(30)32-23-18-13-12-17(14-18)21(23)26-24(29)22-19-10-6-7-11-20(19)28(27-22)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21,23H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,23+/m0/s1
InChIKeyJGUJHRCLQPXILZ-ZDNGABSWSA-N
XLogP4.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-[(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl] ethyl carbonate
CID 66647637
1-benzyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 59836272
1-benzyl-N-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 143116638
1-benzyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 58713629
methyl 2-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 59836320
N-(2-methylbutan-2-yl)-1-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 11631469
N-[1-(1-adamantyl)ethyl]-1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;ethyl (2S,3R)-3-[[1-(cyclohexylmethyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate;1-[(4-methylphenyl)methyl]-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 158152017
ethyl 1-benzyl-3-[[(2R)-2-cyclohexylpropyl]carbamoyl]-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 143116465
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
(5S)-1-benzyl-N-ethyl-5-pyrrolidin-1-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26143697
ethyl 1-benzyl-5-(cyclopropylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26137849
ethyl 1-benzyl-5-(1-ethoxycarbonylpiperidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26220369

Frequently Asked Questions

What is the IUPAC name of ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate?
The IUPAC name of ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate (CID 163676047) is ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate.
What is the SMILES notation for ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate?
The canonical SMILES for ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate is CCOC(=O)S[C@@H]1C2CCC(C2)[C@@H]1NC(=O)c1nn(Cc2ccccc2)c2c1CCCC2.
What is the InChIKey of ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate?
The InChIKey is JGUJHRCLQPXILZ-ZDNGABSWSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-2-31-25(30)32-23-18-13-12-17(14-18)21(23)26-24(29)22-19-10-6-7-11-20(19)28(27-22)15-16-8-4-3-5-9-16/h3-5,8-9,17-18,21,23H,2,6-7,10-15H2,1H3,(H,26,29)/t17?,18?,21-,23+/m0/s1.
What are the key properties of ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate?
ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate has a molecular weight of 453.61 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [(2R,3S)-3-[(1-benzyl-4,5,6,7-tetrahydroindazole-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]sulfanylformate is sourced from PubChem (CID 163676047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).