(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C21H18ClNO4S2 — CID 95055277

IUPAC(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C21H18ClNO4S2/c1-2-27-15-7-3-13(4-8-15)17-11-19(24)23-20-18(12-28-21(17)20)29(25,26)16-9-5-14(22)6-10-16/h3-10,12,17H,2,11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyRMAGUGKJSGYQCT-KRWDZBQOSA-N
MW447.97 g/mol
LogP5.11
Rot. Bonds5

About (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95055277) has the molecular formula C21H18ClNO4S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95055277
Molecular FormulaC21H18ClNO4S2
Molecular Weight447.97 g/mol
Exact Mass447.04
IUPAC Name(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C21H18ClNO4S2/c1-2-27-15-7-3-13(4-8-15)17-11-19(24)23-20-18(12-28-21(17)20)29(25,26)16-9-5-14(22)6-10-16/h3-10,12,17H,2,11H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyRMAGUGKJSGYQCT-KRWDZBQOSA-N
XLogP5.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061804
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047425
(7R)-3-(4-chlorophenyl)sulfonyl-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061809
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061828
(7R)-7-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055251
(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055224
3-(4-chlorophenyl)sulfonyl-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047422
(7R)-3-(4-chlorophenyl)sulfonyl-7-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42559093
3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047454
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061867
(7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061728

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95055277) is (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1.
What is the InChIKey of (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is RMAGUGKJSGYQCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18ClNO4S2/c1-2-27-15-7-3-13(4-8-15)17-11-19(24)23-20-18(12-28-21(17)20)29(25,26)16-9-5-14(22)6-10-16/h3-10,12,17H,2,11H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 447.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-chlorophenyl)sulfonyl-7-(4-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95055277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).