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

C25H23N7O2S2 — CID 162489766

IUPAC5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(C#Cc2cncn2C)sc2c1SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C25H23N7O2S2/c1-15-19(10-9-17-12-26-14-31(17)2)36-25-21(15)35-13-18(24(34)32(25)3)27-23(33)22-28-20(29-30-22)11-16-7-5-4-6-8-16/h4-8,12,14,18H,11,13H2,1-3H3,(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKeyJSTHVFPCMOKANM-SFHVURJKSA-N
MW517.64 g/mol
LogP2.77
Rot. Bonds4

About 5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162489766) has the molecular formula C25H23N7O2S2 and a molecular weight of 517.64 g/mol. Its IUPAC name is 5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162489766
Molecular FormulaC25H23N7O2S2
Molecular Weight517.64 g/mol
Exact Mass517.14
IUPAC Name5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1c(C#Cc2cncn2C)sc2c1SC[C@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)C(=O)N2C
InChIInChI=1S/C25H23N7O2S2/c1-15-19(10-9-17-12-26-14-31(17)2)36-25-21(15)35-13-18(24(34)32(25)3)27-23(33)22-28-20(29-30-22)11-16-7-5-4-6-8-16/h4-8,12,14,18H,11,13H2,1-3H3,(H,27,33)(H,28,29,30)/t18-/m0/s1
InChIKeyJSTHVFPCMOKANM-SFHVURJKSA-N
XLogP2.77
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162489766) is 5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is Cc1c(C#Cc2cncn2C)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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JSTHVFPCMOKANM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23N7O2S2/c1-15-19(10-9-17-12-26-14-31(17)2)36-25-21(15)35-13-18(24(34)32(25)3)27-23(33)22-28-20(29-30-22)11-16-7-5-4-6-8-16/h4-8,12,14,18H,11,13H2,1-3H3,(H,27,33)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-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-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 517.64 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(6R)-3,8-dimethyl-2-[2-(3-methylimidazol-4-yl)ethynyl]-7-oxo-5,6-dihydrothieno[3,2-b][1,4]thiazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162489766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).