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

C28H26N4O2S — CID 58840757

IUPAC2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESN#CC(c1ccccc1)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C28H26N4O2S/c29-15-23(17-4-2-1-3-5-17)18-6-8-19(9-7-18)25-14-22-26(35-25)24(27(30)34)16-31-28(22)32-20-10-12-21(33)13-11-20/h1-9,14,16,20-21,23,33H,10-13H2,(H2,30,34)(H,31,32)
InChIKeyIPQXDOFIGRDDTQ-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.43
Rot. Bonds6

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

2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide (PubChem CID 58840757) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
PubChem CID58840757
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide
SMILESN#CC(c1ccccc1)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1
InChIInChI=1S/C28H26N4O2S/c29-15-23(17-4-2-1-3-5-17)18-6-8-19(9-7-18)25-14-22-26(35-25)24(27(30)34)16-31-28(22)32-20-10-12-21(33)13-11-20/h1-9,14,16,20-21,23,33H,10-13H2,(H2,30,34)(H,31,32)
InChIKeyIPQXDOFIGRDDTQ-UHFFFAOYSA-N
XLogP5.43
TPSA112.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide with MolForge

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Related Compounds

CID 11951901
CID 11951901
CID 50925625
CID 50925625
CID 50925626
CID 50925626
CID 11842628
CID 11842628
CID 11951728
CID 11951728
CID 11952439
CID 11952439
CID 69010662
CID 69010662
CID 69011075
CID 69011075
CID 69011426
CID 69011426
CID 69012259
CID 69012259
CID 52942510
CID 52942510
CID 52944911
CID 52944911

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The IUPAC name of 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide (CID 58840757) is 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The canonical SMILES for 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide is N#CC(c1ccccc1)c1ccc(-c2cc3c(NC4CCC(O)CC4)ncc(C(N)=O)c3s2)cc1.
What is the InChIKey of 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
The InChIKey is IPQXDOFIGRDDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c29-15-23(17-4-2-1-3-5-17)18-6-8-19(9-7-18)25-14-22-26(35-25)24(27(30)34)16-31-28(22)32-20-10-12-21(33)13-11-20/h1-9,14,16,20-21,23,33H,10-13H2,(H2,30,34)(H,31,32).
What are the key properties of 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide?
2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano(phenyl)methyl]phenyl]-4-[(4-hydroxycyclohexyl)amino]thieno[3,2-c]pyridine-7-carboxamide is sourced from PubChem (CID 58840757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).