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

C23H19NO4S2 — CID 95061988

IUPAC(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1
InChIInChI=1S/C23H19NO4S2/c1-3-11-28-17-9-7-16(8-10-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-6-4-5-15(2)12-18/h1,4-10,12,14,19H,11,13H2,2H3,(H,24,25)/t19-/m0/s1
InChIKeyARADCHRPCOSISQ-IBGZPJMESA-N
MW437.54 g/mol
LogP4.38
Rot. Bonds5

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

(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061988) has the molecular formula C23H19NO4S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061988
Molecular FormulaC23H19NO4S2
Molecular Weight437.54 g/mol
Exact Mass437.08
IUPAC Name(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1
InChIInChI=1S/C23H19NO4S2/c1-3-11-28-17-9-7-16(8-10-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-6-4-5-15(2)12-18/h1,4-10,12,14,19H,11,13H2,2H3,(H,24,25)/t19-/m0/s1
InChIKeyARADCHRPCOSISQ-IBGZPJMESA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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)-7-(3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055328
7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047524
(7R)-3-(3-methylphenyl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95062019
(7S)-3-(4-methylphenyl)sulfonyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055224
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061996
7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047362
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061887
(7R)-3-(4-methylphenyl)sulfonyl-7-[4-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061728
(7R)-3-(benzenesulfonyl)-7-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055136
(7R)-7-(3-ethoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055229

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061988) is (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1.
What is the InChIKey of (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is ARADCHRPCOSISQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19NO4S2/c1-3-11-28-17-9-7-16(8-10-17)19-13-21(25)24-22-20(14-29-23(19)22)30(26,27)18-6-4-5-15(2)12-18/h1,4-10,12,14,19H,11,13H2,2H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 437.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-methylphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).