[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

C21H29N3O12S3 — CID 158014458

IUPAC[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
SMILESCCN(C(=O)CN(C)C(=O)COC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H29N3O12S3/c1-5-24(15-6-12(2)38(30,31)21-14(15)7-20(37-21)39(22,32)33)16(26)8-23(4)17(27)9-35-19(29)11-36-18(28)10-34-13(3)25/h7,12,15H,5-6,8-11H2,1-4H3,(H2,22,32,33)/t12-,15-/m0/s1
InChIKeyMQUTZINRDVGEHL-WFASDCNBSA-N
MW611.67 g/mol
LogP-1.04
Rot. Bonds11

About [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

[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 (PubChem CID 158014458) has the molecular formula C21H29N3O12S3 and a molecular weight of 611.67 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158014458
Molecular FormulaC21H29N3O12S3
Molecular Weight611.67 g/mol
Exact Mass611.09
IUPAC Name[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
SMILESCCN(C(=O)CN(C)C(=O)COC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIInChI=1S/C21H29N3O12S3/c1-5-24(15-6-12(2)38(30,31)21-14(15)7-20(37-21)39(22,32)33)16(26)8-23(4)17(27)9-35-19(29)11-36-18(28)10-34-13(3)25/h7,12,15H,5-6,8-11H2,1-4H3,(H2,22,32,33)/t12-,15-/m0/s1
InChIKeyMQUTZINRDVGEHL-WFASDCNBSA-N
XLogP-1.04
TPSA213.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(C(=O)CN(C)C(=O)COC(=O)COC(=O)COC(C)=O)[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.
What is the InChIKey of [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?
The InChIKey is MQUTZINRDVGEHL-WFASDCNBSA-N. The full InChI is InChI=1S/C21H29N3O12S3/c1-5-24(15-6-12(2)38(30,31)21-14(15)7-20(37-21)39(22,32)33)16(26)8-23(4)17(27)9-35-19(29)11-36-18(28)10-34-13(3)25/h7,12,15H,5-6,8-11H2,1-4H3,(H2,22,32,33)/t12-,15-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 611.67 g/mol, XLogP of -1.04, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158014458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).