4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one

C36H40N2O5S3 — CID 91287990

IUPAC4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
SMILESCC(CCCS(=O)CCCC(C)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C36H40N2O5S3/c1-35(25-11-5-3-6-12-25,37-31(39)23-29-27(33(37)41)15-19-44-29)17-9-21-46(43)22-10-18-36(2,26-13-7-4-8-14-26)38-32(40)24-30-28(34(38)42)16-20-45-30/h3-8,11-14,23-24,41-42H,9-10,15-22H2,1-2H3
InChIKeyFXNYEGAVWWUKIJ-UHFFFAOYSA-N
MW676.93 g/mol
LogP6.25
Rot. Bonds12

About 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one

4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one (PubChem CID 91287990) has the molecular formula C36H40N2O5S3 and a molecular weight of 676.93 g/mol. Its IUPAC name is 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
PubChem CID91287990
Molecular FormulaC36H40N2O5S3
Molecular Weight676.93 g/mol
Exact Mass676.21
IUPAC Name4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
SMILESCC(CCCS(=O)CCCC(C)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2
InChIInChI=1S/C36H40N2O5S3/c1-35(25-11-5-3-6-12-25,37-31(39)23-29-27(33(37)41)15-19-44-29)17-9-21-46(43)22-10-18-36(2,26-13-7-4-8-14-26)38-32(40)24-30-28(34(38)42)16-20-45-30/h3-8,11-14,23-24,41-42H,9-10,15-22H2,1-2H3
InChIKeyFXNYEGAVWWUKIJ-UHFFFAOYSA-N
XLogP6.25
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.93
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-hydroxy-5-[11-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-2,11-dimethyl-5,8-bis(sulfanylidene)dodecan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90862374
1,3-bis[4-phenyl-4-(4-sulfanyl-6-sulfanylidene-2,3-dihydrothieno[3,2-c]pyridin-5-yl)pentyl]thiourea
CID 91489113
4-hydroxy-5-[5-[3-[5-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4,4-dimethylpentyl]sulfanylpropylsulfanyl]-2,2-dimethylpentyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 90757371
4-hydroxy-5-[4-[3-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutyl]sulfanylpropylsulfanyl]-2,2-dimethylbutyl]-2,3-dihydrothieno[3,2-c]pyridin-6-one
CID 91574356
6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
CID 160623973
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
8-chloro-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 10382057
2-methyl-1-(4-phenylbutylsulfinyl)propan-2-amine
CID 114335103
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
2-(2,2-difluoro-2-phenylethyl)sulfinylethanamine
CID 116790921
tetrasodium;4-(6,7-dihydro-[1]benzothiepino[5,4-b]indol-12-yl)-1,1-diphosphonatobutan-1-ol
CID 44579722
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The IUPAC name of 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one (CID 91287990) is 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one.
What is the SMILES notation for 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The canonical SMILES for 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one is CC(CCCS(=O)CCCC(C)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2)(c1ccccc1)n1c(O)c2c(cc1=O)SCC2.
What is the InChIKey of 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
The InChIKey is FXNYEGAVWWUKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5S3/c1-35(25-11-5-3-6-12-25,37-31(39)23-29-27(33(37)41)15-19-44-29)17-9-21-46(43)22-10-18-36(2,26-13-7-4-8-14-26)38-32(40)24-30-28(34(38)42)16-20-45-30/h3-8,11-14,23-24,41-42H,9-10,15-22H2,1-2H3.
What are the key properties of 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one?
4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one has a molecular weight of 676.93 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[5-[4-(4-hydroxy-6-oxo-2,3-dihydrothieno[3,2-c]pyridin-5-yl)-4-phenylpentyl]sulfinyl-2-phenylpentan-2-yl]-2,3-dihydrothieno[3,2-c]pyridin-6-one is sourced from PubChem (CID 91287990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).