methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate

C18H22N2O7S3 — CID 67856059

IUPACmethyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCNC(=O)[C@@]2(C)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)C=CC=CC1
InChIInChI=1S/C18H22N2O7S3/c1-17(11-12-10-13(30(19,25)26)28-14(12)29(17,23)24)15(21)20-9-8-18(16(22)27-2)6-4-3-5-7-18/h3-6,10H,7-9,11H2,1-2H3,(H,20,21)(H2,19,25,26)/t17-,18+/m1/s1
InChIKeyNYUSCTDXTVQKLX-MSOLQXFVSA-N
MW474.58 g/mol
LogP0.67
Rot. Bonds6

About methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate

methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 67856059) has the molecular formula C18H22N2O7S3 and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID67856059
Molecular FormulaC18H22N2O7S3
Molecular Weight474.58 g/mol
Exact Mass474.06
IUPAC Namemethyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)[C@@]1(CCNC(=O)[C@@]2(C)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)C=CC=CC1
InChIInChI=1S/C18H22N2O7S3/c1-17(11-12-10-13(30(19,25)26)28-14(12)29(17,23)24)15(21)20-9-8-18(16(22)27-2)6-4-3-5-7-18/h3-6,10H,7-9,11H2,1-2H3,(H,20,21)(H2,19,25,26)/t17-,18+/m1/s1
InChIKeyNYUSCTDXTVQKLX-MSOLQXFVSA-N
XLogP0.67
TPSA149.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate (CID 67856059) is methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate is COC(=O)[C@@]1(CCNC(=O)[C@@]2(C)Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)C=CC=CC1.
What is the InChIKey of methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is NYUSCTDXTVQKLX-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22N2O7S3/c1-17(11-12-10-13(30(19,25)26)28-14(12)29(17,23)24)15(21)20-9-8-18(16(22)27-2)6-4-3-5-7-18/h3-6,10H,7-9,11H2,1-2H3,(H,20,21)(H2,19,25,26)/t17-,18+/m1/s1.
What are the key properties of methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate?
methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[2-[[(5R)-5-methyl-6,6-dioxo-2-sulfamoyl-4H-thieno[2,3-b]thiophene-5-carbonyl]amino]ethyl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 67856059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).