3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride

C20H24ClN3O3S2 — CID 16798811

IUPAC3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride
SMILESCC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1.Cl
InChIInChI=1S/C20H23N3O3S2.ClH/c1-14(2)23-10-8-16-17(12-21)20(27-18(16)13-23)22-19(24)9-11-28(25,26)15-6-4-3-5-7-15;/h3-7,14H,8-11,13H2,1-2H3,(H,22,24);1H
InChIKeyGOSYYFOHDBPYGC-UHFFFAOYSA-N
MW454.02 g/mol
LogP3.61
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride

3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride (PubChem CID 16798811) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride
PubChem CID16798811
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride
SMILESCC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1.Cl
InChIInChI=1S/C20H23N3O3S2.ClH/c1-14(2)23-10-8-16-17(12-21)20(27-18(16)13-23)22-19(24)9-11-28(25,26)15-6-4-3-5-7-15;/h3-7,14H,8-11,13H2,1-2H3,(H,22,24);1H
InChIKeyGOSYYFOHDBPYGC-UHFFFAOYSA-N
XLogP3.61
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride (CID 16798811) is 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride is CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride?
The InChIKey is GOSYYFOHDBPYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2.ClH/c1-14(2)23-10-8-16-17(12-21)20(27-18(16)13-23)22-19(24)9-11-28(25,26)15-6-4-3-5-7-15;/h3-7,14H,8-11,13H2,1-2H3,(H,22,24);1H.
What are the key properties of 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride has a molecular weight of 454.02 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3-cyano-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)propanamide;hydrochloride is sourced from PubChem (CID 16798811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).