2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide

C22H25N3O4S2 — CID 58840734

IUPAC2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-31(28,29)16-9-3-13(4-10-16)19-11-17-20(30-19)18(21(23)27)12-24-22(17)25-14-5-7-15(26)8-6-14/h3-4,9-12,14-15,26H,2,5-8H2,1H3,(H2,23,27)(H,24,25)
InChIKeyRVXXWPCOGRPHKB-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide

2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 58840734) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID58840734
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESCCS(=O)(=O)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-31(28,29)16-9-3-13(4-10-16)19-11-17-20(30-19)18(21(23)27)12-24-22(17)25-14-5-7-15(26)8-6-14/h3-4,9-12,14-15,26H,2,5-8H2,1H3,(H2,23,27)(H,24,25)
InChIKeyRVXXWPCOGRPHKB-UHFFFAOYSA-N
XLogP3.57
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide (CID 58840734) is 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide is CCS(=O)(=O)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is RVXXWPCOGRPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-31(28,29)16-9-3-13(4-10-16)19-11-17-20(30-19)18(21(23)27)12-24-22(17)25-14-5-7-15(26)8-6-14/h3-4,9-12,14-15,26H,2,5-8H2,1H3,(H2,23,27)(H,24,25).
What are the key properties of 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 58840734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).