(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one

C60H82N4O9S4 — CID 157223089

IUPAC(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIInChI=1S/C35H50N2O8S2.C25H32N2OS2/c1-27(38)11-14-41-16-18-43-20-22-45-24-23-44-21-19-42-17-15-40-13-6-2-3-7-28(39)25-32-34(29-10-12-36-26-33(29)46-32)35-37-30-8-4-5-9-31(30)47-35;1-5-15(2)9-8-10-18(28)14-22-23(19-13-16(3)26-17(4)24(19)29-22)25-27-20-11-6-7-12-21(20)30-25/h4-5,8-9,36H,2-3,6-7,10-26H2,1H3;6-7,11-12,15-17,26H,5,8-10,13-14H2,1-4H3/t;15-,16-,17+/m.0/s1
InChIKeyATFMPAGZTZBXTC-KXRCJAMMSA-N
MW1131.60 g/mol
LogP12.37
Rot. Bonds35

About (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one

(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one (PubChem CID 157223089) has the molecular formula C60H82N4O9S4 and a molecular weight of 1131.60 g/mol. Its IUPAC name is (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one.

Molecular Properties

Compound Name(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one
PubChem CID157223089
Molecular FormulaC60H82N4O9S4
Molecular Weight1131.60 g/mol
Exact Mass1130.50
IUPAC Name(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one
SMILESCC(=O)CCOCCOCCOCCOCCOCCOCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C
InChIInChI=1S/C35H50N2O8S2.C25H32N2OS2/c1-27(38)11-14-41-16-18-43-20-22-45-24-23-44-21-19-42-17-15-40-13-6-2-3-7-28(39)25-32-34(29-10-12-36-26-33(29)46-32)35-37-30-8-4-5-9-31(30)47-35;1-5-15(2)9-8-10-18(28)14-22-23(19-13-16(3)26-17(4)24(19)29-22)25-27-20-11-6-7-12-21(20)30-25/h4-5,8-9,36H,2-3,6-7,10-26H2,1H3;6-7,11-12,15-17,26H,5,8-10,13-14H2,1-4H3/t;15-,16-,17+/m.0/s1
InChIKeyATFMPAGZTZBXTC-KXRCJAMMSA-N
XLogP12.37
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.60
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one with MolForge

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Related Compounds

Methane;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
CID 159091400
7-Methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]heptan-2-one;7-methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one;7-methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
CID 159390237
1-[(5R,7R)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 157577297
1-[(5R,7S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 157577298
7-Methoxy-1-[5-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
CID 159091401
7-Methoxy-1-[7-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]heptan-2-one
CID 159091402
1-[(5R,7R)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 159702322
1-[(5R,7S)-5,7-dimethyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 159702323
1-[(5S)-3-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 160074848
1-[3-(5-Fluoro-1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 160724811
1-[3-(5-Fluoro-1,3-benzothiazol-2-yl)-5-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 161867045
1-[3-(5-Fluoro-1,3-benzothiazol-2-yl)-7-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-methoxyheptan-2-one
CID 161867046

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one?
The IUPAC name of (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one (CID 157223089) is (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one.
What is the SMILES notation for (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one?
The canonical SMILES for (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one is CC(=O)CCOCCOCCOCCOCCOCCOCCCCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)CCNC2.CC[C@H](C)CCCC(=O)Cc1sc2c(c1-c1nc3ccccc3s1)C[C@H](C)N[C@@H]2C.
What is the InChIKey of (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one?
The InChIKey is ATFMPAGZTZBXTC-KXRCJAMMSA-N. The full InChI is InChI=1S/C35H50N2O8S2.C25H32N2OS2/c1-27(38)11-14-41-16-18-43-20-22-45-24-23-44-21-19-42-17-15-40-13-6-2-3-7-28(39)25-32-34(29-10-12-36-26-33(29)46-32)35-37-30-8-4-5-9-31(30)47-35;1-5-15(2)9-8-10-18(28)14-22-23(19-13-16(3)26-17(4)24(19)29-22)25-27-20-11-6-7-12-21(20)30-25/h4-5,8-9,36H,2-3,6-7,10-26H2,1H3;6-7,11-12,15-17,26H,5,8-10,13-14H2,1-4H3/t;15-,16-,17+/m.0/s1.
What are the key properties of (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one?
(6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one has a molecular weight of 1131.60 g/mol, XLogP of 12.37, 35 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(5S,7R)-3-(1,3-benzothiazol-2-yl)-5,7-dimethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-6-methyloctan-2-one;1-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-7-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-one is sourced from PubChem (CID 157223089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).