N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

C25H22FN3O3S2 — CID 66609762

IUPACN-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(N3CCCC3)c2)cc1)c1cc2ccncc2s1
InChIInChI=1S/C25H22FN3O3S2/c26-19-12-20(29-9-1-2-10-29)14-22(13-19)34(31,32)21-5-3-17(4-6-21)15-28-25(30)23-11-18-7-8-27-16-24(18)33-23/h3-8,11-14,16H,1-2,9-10,15H2,(H,28,30)
InChIKeyWAXFJSZCARGHGP-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.80
Rot. Bonds6

About N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 66609762) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID66609762
Molecular FormulaC25H22FN3O3S2
Molecular Weight495.60 g/mol
Exact Mass495.11
IUPAC NameN-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(N3CCCC3)c2)cc1)c1cc2ccncc2s1
InChIInChI=1S/C25H22FN3O3S2/c26-19-12-20(29-9-1-2-10-29)14-22(13-19)34(31,32)21-5-3-17(4-6-21)15-28-25(30)23-11-18-7-8-27-16-24(18)33-23/h3-8,11-14,16H,1-2,9-10,15H2,(H,28,30)
InChIKeyWAXFJSZCARGHGP-UHFFFAOYSA-N
XLogP4.80
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide (CID 66609762) is N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(N3CCCC3)c2)cc1)c1cc2ccncc2s1.
What is the InChIKey of N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is WAXFJSZCARGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c26-19-12-20(29-9-1-2-10-29)14-22(13-19)34(31,32)21-5-3-17(4-6-21)15-28-25(30)23-11-18-7-8-27-16-24(18)33-23/h3-8,11-14,16H,1-2,9-10,15H2,(H,28,30).
What are the key properties of N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluoro-5-pyrrolidin-1-ylphenyl)sulfonylphenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 66609762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).