N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide

C19H25N3O3S2 — CID 54241097

IUPACN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide
SMILESC[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O3S2/c1-13-12-16-8-11-26-18(16)14(2)22(13)10-9-20-19(23)15-4-6-17(7-5-15)21-27(3,24)25/h4-8,11,13-14,21H,9-10,12H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyQQBDWPIUZJXXQL-KGLIPLIRSA-N
MW407.56 g/mol
LogP2.86
Rot. Bonds6

About N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide

N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 54241097) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide
PubChem CID54241097
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide
SMILESC[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H25N3O3S2/c1-13-12-16-8-11-26-18(16)14(2)22(13)10-9-20-19(23)15-4-6-17(7-5-15)21-27(3,24)25/h4-8,11,13-14,21H,9-10,12H2,1-3H3,(H,20,23)/t13-,14+/m1/s1
InChIKeyQQBDWPIUZJXXQL-KGLIPLIRSA-N
XLogP2.86
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-4-(ethylsulfonylamino)benzamide
CID 19093987
4-amino-N-[2-[(5S,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]benzamide
CID 54294089
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-4-methoxybenzamide
CID 19093840
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]pyridine-4-carboxamide
CID 19093918
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 19093816
4-cyano-N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]benzamide
CID 54527661
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-3-fluorobenzamide;hydrochloride
CID 67850700
N-[2-(5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)ethyl]-2,4-difluorobenzamide
CID 19093993
N-[2-[(5R,7R)-5-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
CID 67851068
N-[2-[7-(4-chlorophenyl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-nitrobenzamide;hydrochloride
CID 19093856
N-[2-[[4-(methanesulfonamido)benzoyl]amino]ethyl]pyridine-2-carboxamide
CID 108540814
4-(methanesulfonamido)-N-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethyl]benzamide
CID 67936136

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide (CID 54241097) is N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide is C[C@@H]1Cc2ccsc2[C@H](C)N1CCNC(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is QQBDWPIUZJXXQL-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-13-12-16-8-11-26-18(16)14(2)22(13)10-9-20-19(23)15-4-6-17(7-5-15)21-27(3,24)25/h4-8,11,13-14,21H,9-10,12H2,1-3H3,(H,20,23)/t13-,14+/m1/s1.
What are the key properties of N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide?
N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 407.56 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5R,7S)-5,7-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 54241097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).