(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

C19H17ClF3N3O3S2 — CID 7171198

IUPAC(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O3S2/c1-11-17(18(20)25(2)24-11)31(27,28)26-9-7-15-14(8-10-30-15)16(26)12-3-5-13(6-4-12)29-19(21,22)23/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m0/s1
InChIKeyJXNWGZMZOJMRRZ-INIZCTEOSA-N
MW491.94 g/mol
LogP4.68
Rot. Bonds4

About (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine

(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 7171198) has the molecular formula C19H17ClF3N3O3S2 and a molecular weight of 491.94 g/mol. Its IUPAC name is (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID7171198
Molecular FormulaC19H17ClF3N3O3S2
Molecular Weight491.94 g/mol
Exact Mass491.04
IUPAC Name(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H17ClF3N3O3S2/c1-11-17(18(20)25(2)24-11)31(27,28)26-9-7-15-14(8-10-30-15)16(26)12-3-5-13(6-4-12)29-19(21,22)23/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m0/s1
InChIKeyJXNWGZMZOJMRRZ-INIZCTEOSA-N
XLogP4.68
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-5-(3-fluorophenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 6976148
methyl 5-[4-(trifluoromethoxy)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565484
5-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-1H-pyrazin-2-one
CID 54518869
(4-fluorophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 21264416
5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 2814292
(4S)-5-(1H-pyrrol-2-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 7194985
(4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 59934252
(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-sulfonamide
CID 95933696
(4-chlorophenyl) 5-chloro-1,3-dimethylpyrazole-4-sulfonate
CID 2777132
(4S)-5-(1H-indol-3-ylmethyl)-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 28941144
5-(2-nitrophenyl)sulfonyl-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 42888748
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 6925905

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 7171198) is (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCc2sccc2[C@@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is JXNWGZMZOJMRRZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17ClF3N3O3S2/c1-11-17(18(20)25(2)24-11)31(27,28)26-9-7-15-14(8-10-30-15)16(26)12-3-5-13(6-4-12)29-19(21,22)23/h3-6,8,10,16H,7,9H2,1-2H3/t16-/m0/s1.
What are the key properties of (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine?
(4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 491.94 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 7171198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).