N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide

C25H32N4O3S2 — CID 146279852

IUPACN-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
SMILESCC1(C)Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1CC1CCCCC1
InChIInChI=1S/C25H32N4O3S2/c1-25(2)13-22-21(16-29(25)15-18-6-4-3-5-7-18)20(14-26)24(33-22)28-23(30)12-17-8-10-19(11-9-17)34(27,31)32/h8-11,18H,3-7,12-13,15-16H2,1-2H3,(H,28,30)(H2,27,31,32)
InChIKeyCIWCVIPQAHRJNY-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.17
Rot. Bonds6

About N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide

N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide (PubChem CID 146279852) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
PubChem CID146279852
Molecular FormulaC25H32N4O3S2
Molecular Weight500.69 g/mol
Exact Mass500.19
IUPAC NameN-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide
SMILESCC1(C)Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1CC1CCCCC1
InChIInChI=1S/C25H32N4O3S2/c1-25(2)13-22-21(16-29(25)15-18-6-4-3-5-7-18)20(14-26)24(33-22)28-23(30)12-17-8-10-19(11-9-17)34(27,31)32/h8-11,18H,3-7,12-13,15-16H2,1-2H3,(H,28,30)(H2,27,31,32)
InChIKeyCIWCVIPQAHRJNY-UHFFFAOYSA-N
XLogP4.17
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?
The IUPAC name of N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide (CID 146279852) is N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide is CC1(C)Cc2sc(NC(=O)Cc3ccc(S(N)(=O)=O)cc3)c(C#N)c2CN1CC1CCCCC1.
What is the InChIKey of N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?
The InChIKey is CIWCVIPQAHRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-25(2)13-22-21(16-29(25)15-18-6-4-3-5-7-18)20(14-26)24(33-22)28-23(30)12-17-8-10-19(11-9-17)34(27,31)32/h8-11,18H,3-7,12-13,15-16H2,1-2H3,(H,28,30)(H2,27,31,32).
What are the key properties of N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide?
N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide has a molecular weight of 500.69 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(cyclohexylmethyl)-6,6-dimethyl-4,7-dihydrothieno[3,2-c]pyridin-2-yl]-2-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 146279852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).