[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C20H24N2O3S2 — CID 26002365

IUPAC[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCC[C@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-2-18-17-10-14-26-19(17)9-13-22(18)20(23)15-5-7-16(8-6-15)27(24,25)21-11-3-4-12-21/h5-8,10,14,18H,2-4,9,11-13H2,1H3/t18-/m0/s1
InChIKeyFBRJPUMXVULNCB-SFHVURJKSA-N
MW404.56 g/mol
LogP3.68
Rot. Bonds4

About [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 26002365) has the molecular formula C20H24N2O3S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID26002365
Molecular FormulaC20H24N2O3S2
Molecular Weight404.56 g/mol
Exact Mass404.12
IUPAC Name[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCC[C@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O3S2/c1-2-18-17-10-14-26-19(17)9-13-22(18)20(23)15-5-7-16(8-6-15)27(24,25)21-11-3-4-12-21/h5-8,10,14,18H,2-4,9,11-13H2,1H3/t18-/m0/s1
InChIKeyFBRJPUMXVULNCB-SFHVURJKSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 46442110
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 24623002
4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 46442126
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 27331877
(6-chloro-3-pyridinyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47120174
4-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-N-methylbenzamide
CID 51263474
methyl 5-(4-morpholin-4-ylsulfonylbenzoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565354
(3-amino-4-bromophenyl)-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 61107331
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(3-fluorophenyl)methanone
CID 18093063
N-[[4-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]methyl]prop-2-enamide
CID 166403647
(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46442289
5-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-N,N-dimethylbenzenesulfonamide
CID 27331771

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 26002365) is [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is FBRJPUMXVULNCB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O3S2/c1-2-18-17-10-14-26-19(17)9-13-22(18)20(23)15-5-7-16(8-6-15)27(24,25)21-11-3-4-12-21/h5-8,10,14,18H,2-4,9,11-13H2,1H3/t18-/m0/s1.
What are the key properties of [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 404.56 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 26002365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).