5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide

C26H22N6O2S2 — CID 162489797

IUPAC5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(C#Cc2ccncc2)sc2c1SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C26H22N6O2S2/c1-16-20(9-8-17-10-12-27-13-11-17)36-26-22(16)35-15-19(25(34)32(26)2)28-24(33)23-29-21(30-31-23)14-18-6-4-3-5-7-18/h3-7,10-13,19H,14-15H2,1-2H3,(H,28,33)(H,29,30,31)/t19-/m0/s1
InChIKeyGXHCMFHOLQPXQK-IBGZPJMESA-N
MW514.64 g/mol
LogP3.43
Rot. Bonds4

About 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162489797) has the molecular formula C26H22N6O2S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162489797
Molecular FormulaC26H22N6O2S2
Molecular Weight514.64 g/mol
Exact Mass514.12
IUPAC Name5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(C#Cc2ccncc2)sc2c1SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C26H22N6O2S2/c1-16-20(9-8-17-10-12-27-13-11-17)36-26-22(16)35-15-19(25(34)32(26)2)28-24(33)23-29-21(30-31-23)14-18-6-4-3-5-7-18/h3-7,10-13,19H,14-15H2,1-2H3,(H,28,33)(H,29,30,31)/t19-/m0/s1
InChIKeyGXHCMFHOLQPXQK-IBGZPJMESA-N
XLogP3.43
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162489797) is 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1c(C#Cc2ccncc2)sc2c1SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C.
What is the InChIKey of 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GXHCMFHOLQPXQK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22N6O2S2/c1-16-20(9-8-17-10-12-27-13-11-17)36-26-22(16)35-15-19(25(34)32(26)2)28-24(33)23-29-21(30-31-23)14-18-6-4-3-5-7-18/h3-7,10-13,19H,14-15H2,1-2H3,(H,28,33)(H,29,30,31)/t19-/m0/s1.
What are the key properties of 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(6R)-3,8-dimethyl-7-oxo-2-(2-pyridin-4-ylethynyl)-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162489797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).