methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

C18H16N4O3S — CID 97105128

IUPACmethyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)[C@@H]1c2ccsc2CCN1C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O3S/c1-25-18(24)16-13-8-10-26-15(13)7-9-21(16)17(23)14-11-19-22(20-14)12-5-3-2-4-6-12/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1
InChIKeyBIWCCBFEQGIJOA-INIZCTEOSA-N
MW368.42 g/mol
LogP2.24
Rot. Bonds3

About methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate

methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (PubChem CID 97105128) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
PubChem CID97105128
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Namemethyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
SMILESCOC(=O)[C@@H]1c2ccsc2CCN1C(=O)c1cnn(-c2ccccc2)n1
InChIInChI=1S/C18H16N4O3S/c1-25-18(24)16-13-8-10-26-15(13)7-9-21(16)17(23)14-11-19-22(20-14)12-5-3-2-4-6-12/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1
InChIKeyBIWCCBFEQGIJOA-INIZCTEOSA-N
XLogP2.24
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 5-(5-phenyl-1,2-oxazole-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565392
methyl 5-(2-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565267
methyl 5-(9H-xanthene-9-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565363
methyl 5-(4-methoxybenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565269
methyl 5-(4-fluorobenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565283
methyl 5-(6-oxo-1H-pyridine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565186
methyl (4R)-5-(4-oxochromene-2-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 97105143
methyl 5-(5-oxopyrrolidine-2-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565182
methyl 5-(6-oxopyran-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565388
methyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565385
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(2-phenyltriazol-4-yl)methanone
CID 122330259
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(2-phenyltriazol-4-yl)methanone
CID 122345690

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The IUPAC name of methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate (CID 97105128) is methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The canonical SMILES for methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is COC(=O)[C@@H]1c2ccsc2CCN1C(=O)c1cnn(-c2ccccc2)n1.
What is the InChIKey of methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
The InChIKey is BIWCCBFEQGIJOA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-25-18(24)16-13-8-10-26-15(13)7-9-21(16)17(23)14-11-19-22(20-14)12-5-3-2-4-6-12/h2-6,8,10-11,16H,7,9H2,1H3/t16-/m0/s1.
What are the key properties of methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate?
methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate has a molecular weight of 368.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-(2-phenyltriazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate is sourced from PubChem (CID 97105128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).