4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate

C37H49NO10S3Si — CID 159195542

IUPAC4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OCC(C)OC(=O)N(CC)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)C[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C37H49NO10S3Si/c1-8-38(36(41)48-26(3)24-47-33(40)21-20-32(39)46-9-2)31-22-27(4)51(44,45)35-30(31)23-34(49-35)50(42,43)25-52(37(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,23,26-27,31H,8-9,20-22,24-25H2,1-7H3/t26?,27-,31-/m0/s1
InChIKeyKOPODTAWVIQLGZ-XTEJFLLXSA-N
MW792.08 g/mol
LogP5.46
Rot. Bonds14

About 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate

4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate (PubChem CID 159195542) has the molecular formula C37H49NO10S3Si and a molecular weight of 792.08 g/mol. Its IUPAC name is 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate
PubChem CID159195542
Molecular FormulaC37H49NO10S3Si
Molecular Weight792.08 g/mol
Exact Mass791.23
IUPAC Name4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate
SMILESCCOC(=O)CCC(=O)OCC(C)OC(=O)N(CC)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)C[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C37H49NO10S3Si/c1-8-38(36(41)48-26(3)24-47-33(40)21-20-32(39)46-9-2)31-22-27(4)51(44,45)35-30(31)23-34(49-35)50(42,43)25-52(37(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,23,26-27,31H,8-9,20-22,24-25H2,1-7H3/t26?,27-,31-/m0/s1
InChIKeyKOPODTAWVIQLGZ-XTEJFLLXSA-N
XLogP5.46
TPSA150.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.08
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate with MolForge

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Related Compounds

2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxyethyl 2-acetyloxyacetate
CID 160830788
2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]oxyethyl 4-oxopentanoate
CID 158496858
[3-[[(4S,6S)-4-[(2-acetyloxyacetyl)-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-oxopropyl] acetate
CID 157320572
methyl N-ethyl-N-[(4S,6S)-2-[[(6S)-4-[ethyl(methoxycarbonyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]disulfanyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 134460599
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-N-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-2-methyl-3-oxopentanamide
CID 153317875
6-(dihydroxyamino)oxyhexyl N-[(4S)-2-[6-(dihydroxyamino)oxyhexoxycarbonylsulfamoyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-N-ethylcarbamate
CID 89093233
[2-[2-[[2-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]amino]-2-oxoethyl]-methylamino]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxyacetate
CID 158014458
6-nitrooxyhexyl N-ethyl-N-[(4S)-6-methyl-2-(6-nitrooxyhexoxycarbonylsulfamoyl)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamate
CID 25065183
(4S,6S)-4-[chloro(ethyl)amino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 134417106
[3-[ethyl-[(4S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoyl]phenyl]methyl nitrate
CID 59231732
[2-[[2-[[(4S,6S)-4-[[2-[[2-(2-acetyloxyacetyl)oxyacetyl]amino]acetyl]-ethylamino]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl]amino]-2-oxoethyl] 2-acetyloxyacetate
CID 166651174
[(2S)-4-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]-3-oxobutan-2-yl] acetate
CID 157125263

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate (CID 159195542) is 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OCC(C)OC(=O)N(CC)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(=O)(=O)C[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.
What is the InChIKey of 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate?
The InChIKey is KOPODTAWVIQLGZ-XTEJFLLXSA-N. The full InChI is InChI=1S/C37H49NO10S3Si/c1-8-38(36(41)48-26(3)24-47-33(40)21-20-32(39)46-9-2)31-22-27(4)51(44,45)35-30(31)23-34(49-35)50(42,43)25-52(37(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-19,23,26-27,31H,8-9,20-22,24-25H2,1-7H3/t26?,27-,31-/m0/s1.
What are the key properties of 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate?
4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate has a molecular weight of 792.08 g/mol, XLogP of 5.46, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[[(4S,6S)-2-[[tert-butyl(diphenyl)silyl]methylsulfonyl]-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]-ethylcarbamoyl]oxypropyl] 1-O-ethyl butanedioate is sourced from PubChem (CID 159195542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).