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

C26H27NO5S2 — CID 95061747

IUPAC(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC1CCCC1
InChIInChI=1S/C26H27NO5S2/c1-16-7-10-19(11-8-16)34(29,30)23-15-33-26-20(14-24(28)27-25(23)26)17-9-12-21(22(13-17)31-2)32-18-5-3-4-6-18/h7-13,15,18,20H,3-6,14H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyPWQIIFPZGBEWBO-FQEVSTJZSA-N
MW497.64 g/mol
LogP5.69
Rot. Bonds6

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

(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061747) has the molecular formula C26H27NO5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061747
Molecular FormulaC26H27NO5S2
Molecular Weight497.64 g/mol
Exact Mass497.13
IUPAC Name(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC1CCCC1
InChIInChI=1S/C26H27NO5S2/c1-16-7-10-19(11-8-16)34(29,30)23-15-33-26-20(14-24(28)27-25(23)26)17-9-12-21(22(13-17)31-2)32-18-5-3-4-6-18/h7-13,15,18,20H,3-6,14H2,1-2H3,(H,27,28)/t20-/m0/s1
InChIKeyPWQIIFPZGBEWBO-FQEVSTJZSA-N
XLogP5.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-(4-methoxy-3-propan-2-yloxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061772
(7S)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061707
7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047362
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
2-[2-methoxy-4-[(7R)-3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]phenoxy]acetamide
CID 95061698
(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061765
3-(4-methylphenyl)sulfonyl-7-(2,4,5-trimethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047353
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221
(7S)-7-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055219
(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061881
(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061542
(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061688

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061747) is (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC1CCCC1.
What is the InChIKey of (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is PWQIIFPZGBEWBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27NO5S2/c1-16-7-10-19(11-8-16)34(29,30)23-15-33-26-20(14-24(28)27-25(23)26)17-9-12-21(22(13-17)31-2)32-18-5-3-4-6-18/h7-13,15,18,20H,3-6,14H2,1-2H3,(H,27,28)/t20-/m0/s1.
What are the key properties of (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 497.64 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).