(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide

C18H22ClN3O3S2 — CID 93235525

IUPAC(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2sccc2C1
InChIInChI=1S/C18H22ClN3O3S2/c1-12(22-8-6-16-13(11-22)7-9-26-16)18(23)20-14-4-5-15(19)17(10-14)27(24,25)21(2)3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyJVVOWYNDGSCGAT-LBPRGKRZSA-N
MW427.98 g/mol
LogP3.04
Rot. Bonds5

About (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide

(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide (PubChem CID 93235525) has the molecular formula C18H22ClN3O3S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
PubChem CID93235525
Molecular FormulaC18H22ClN3O3S2
Molecular Weight427.98 g/mol
Exact Mass427.08
IUPAC Name(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2sccc2C1
InChIInChI=1S/C18H22ClN3O3S2/c1-12(22-8-6-16-13(11-22)7-9-26-16)18(23)20-14-4-5-15(19)17(10-14)27(24,25)21(2)3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyJVVOWYNDGSCGAT-LBPRGKRZSA-N
XLogP3.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-methylphenyl)propanamide
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(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methylsulfanylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide?
The IUPAC name of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide (CID 93235525) is (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide?
The canonical SMILES for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide is C[C@@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2sccc2C1.
What is the InChIKey of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide?
The InChIKey is JVVOWYNDGSCGAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22ClN3O3S2/c1-12(22-8-6-16-13(11-22)7-9-26-16)18(23)20-14-4-5-15(19)17(10-14)27(24,25)21(2)3/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide?
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide has a molecular weight of 427.98 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide is sourced from PubChem (CID 93235525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).