sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride

C29H35N2NaO8S3 — CID 173135019

IUPACsodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride
SMILESCC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(O)O)N(CCCS(=O)(=O)O)c2ccc(NC(=O)CSCCO)cc21.[H-].[Na+]
InChIInChI=1S/C29H34N2O8S3.Na.H/c1-29(2)22-18-20(30-27(33)19-40-16-15-32)12-13-23(22)31(14-7-17-41(35,36)37)26(29)11-6-5-10-25-28(34)21-8-3-4-9-24(21)42(25,38)39;;/h3-6,8-13,18,32,38-39H,7,14-17,19H2,1-2H3,(H,30,33)(H,35,36,37);;/q;+1;-1
InChIKeySMNATMMYYREFJG-UHFFFAOYSA-N
MW658.80 g/mol
LogP2.17
Rot. Bonds11

About sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride

sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride (PubChem CID 173135019) has the molecular formula C29H35N2NaO8S3 and a molecular weight of 658.80 g/mol. Its IUPAC name is sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride
PubChem CID173135019
Molecular FormulaC29H35N2NaO8S3
Molecular Weight658.80 g/mol
Exact Mass658.15
IUPAC Namesodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride
SMILESCC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(O)O)N(CCCS(=O)(=O)O)c2ccc(NC(=O)CSCCO)cc21.[H-].[Na+]
InChIInChI=1S/C29H34N2O8S3.Na.H/c1-29(2)22-18-20(30-27(33)19-40-16-15-32)12-13-23(22)31(14-7-17-41(35,36)37)26(29)11-6-5-10-25-28(34)21-8-3-4-9-24(21)42(25,38)39;;/h3-6,8-13,18,32,38-39H,7,14-17,19H2,1-2H3,(H,30,33)(H,35,36,37);;/q;+1;-1
InChIKeySMNATMMYYREFJG-UHFFFAOYSA-N
XLogP2.17
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride with MolForge

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Related Compounds

3-[5-[[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]-2-oxopropyl]amino]-3,3-dimethyl-2-[4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indol-1-yl]propane-1-sulfonic acid
CID 173135361
3-[(2E)-2-[(E)-4-(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-6-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 177437327
(2E)-3,3-dimethyl-1-propyl-2-[(E,4Z)-4-(1,1,3-trioxo-1-benzothiophen-2-ylidene)but-2-enylidene]indole-5-sulfinic acid
CID 89289401
3-[(2E)-5-hydroxy-2-[(E)-3-[6-hydroxy-1,1-dimethyl-3-(sulfomethyl)inden-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 59966772
3-[2-[4-(3,5-diethyl-2,6-dioxo-4-sulfanylidenecyclohexylidene)but-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 58625612
4-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-2-[7-[5-[2-(2,3-dihydroxypropylamino)-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 54089016
(2Z)-1-[3-[(2-chloroacetyl)amino]propyl]-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 89289382
potassium 2-[3-[5-[(2-chloroacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-[3-(trioxido-λ4-sulfanyl)propyl]indole-5-sulfonate
CID 50910698
4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 11628898
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
[(5E)-2-[2-(5-iodo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-iodo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 123616462
[(2E,5E)-2-[(2E)-2-(5-bromo-3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]-5-[(2E)-2-[5-bromo-3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium
CID 58332597

Frequently Asked Questions

What is the IUPAC name of sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride (CID 173135019) is sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride is CC1(C)C(=CC=CC=C2C(=O)c3ccccc3S2(O)O)N(CCCS(=O)(=O)O)c2ccc(NC(=O)CSCCO)cc21.[H-].[Na+].
What is the InChIKey of sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride?
The InChIKey is SMNATMMYYREFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O8S3.Na.H/c1-29(2)22-18-20(30-27(33)19-40-16-15-32)12-13-23(22)31(14-7-17-41(35,36)37)26(29)11-6-5-10-25-28(34)21-8-3-4-9-24(21)42(25,38)39;;/h3-6,8-13,18,32,38-39H,7,14-17,19H2,1-2H3,(H,30,33)(H,35,36,37);;/q;+1;-1.
What are the key properties of sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride?
sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride has a molecular weight of 658.80 g/mol, XLogP of 2.17, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[2-[4-(1,1-dihydroxy-3-oxo-1-benzothiophen-2-ylidene)but-2-enylidene]-5-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid;hydride is sourced from PubChem (CID 173135019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).