6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide

C24H17F2N3O4S2 — CID 25173548

IUPAC6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3sccc3ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C24H17F2N3O4S2/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-11H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyBLZMQVSBHCUWES-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.23
Rot. Bonds5

About 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide

6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide (PubChem CID 25173548) has the molecular formula C24H17F2N3O4S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide
PubChem CID25173548
Molecular FormulaC24H17F2N3O4S2
Molecular Weight513.55 g/mol
Exact Mass513.06
IUPAC Name6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide
SMILESCS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3sccc3ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C24H17F2N3O4S2/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-11H,12H2,1H3,(H,27,30)(H,28,31)
InChIKeyBLZMQVSBHCUWES-UHFFFAOYSA-N
XLogP4.23
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide (CID 25173548) is 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide is CS(=O)(=O)NC(=O)c1c(-c2ccc[nH]c2=O)c2c3sccc3ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide?
The InChIKey is BLZMQVSBHCUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O4S2/c1-35(32,33)28-24(31)21-19(16-3-2-9-27-23(16)30)20-18(7-4-13-8-10-34-22(13)20)29(21)12-14-11-15(25)5-6-17(14)26/h2-11H,12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide?
6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-8-(2-oxo-1H-pyridin-3-yl)thieno[2,3-e]indole-7-carboxamide is sourced from PubChem (CID 25173548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).