sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide

C17H17Cl2N2NaO6S2 — CID 158420431

IUPACsodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide
SMILESCCOC(=O)c1cc2c(Cl)csc2[nH]1.CO.O=C(O)c1cc2c(Cl)csc2[nH]1.[Na+].[OH-]
InChIInChI=1S/C9H8ClNO2S.C7H4ClNO2S.CH4O.Na.H2O/c1-2-13-9(12)7-3-5-6(10)4-14-8(5)11-7;8-4-2-12-6-3(4)1-5(9-6)7(10)11;1-2;;/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyHAKREOJYCGKXFL-UHFFFAOYSA-M
MW503.36 g/mol
LogP2.08
Rot. Bonds3

About sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide

sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide (PubChem CID 158420431) has the molecular formula C17H17Cl2N2NaO6S2 and a molecular weight of 503.36 g/mol. Its IUPAC name is sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide.

Molecular Properties

Compound Namesodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide
PubChem CID158420431
Molecular FormulaC17H17Cl2N2NaO6S2
Molecular Weight503.36 g/mol
Exact Mass501.98
IUPAC Namesodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide
SMILESCCOC(=O)c1cc2c(Cl)csc2[nH]1.CO.O=C(O)c1cc2c(Cl)csc2[nH]1.[Na+].[OH-]
InChIInChI=1S/C9H8ClNO2S.C7H4ClNO2S.CH4O.Na.H2O/c1-2-13-9(12)7-3-5-6(10)4-14-8(5)11-7;8-4-2-12-6-3(4)1-5(9-6)7(10)11;1-2;;/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyHAKREOJYCGKXFL-UHFFFAOYSA-M
XLogP2.08
TPSA145.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.36
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-chloro-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 57348924
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-formyl-5-hydroxy-1H-indole-2-carboxylate;4-formyl-5-hydroxy-1H-indole-2-carboxylic acid;methanol
CID 161379320
ethyl 4-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-2-carboxylate
CID 123135299
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylic acid;ethyl 3-bromo-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 161174395
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
ethyl 4-(4-chlorophenyl)-3H-pyrrolo[2,3-c]quinoline-2-carboxylate
CID 11131891
ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 7,8-dichloro-1-oxo-2H-isoquinoline-3-carboxylate
CID 14027810

Frequently Asked Questions

What is the IUPAC name of sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide?
The IUPAC name of sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide (CID 158420431) is sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide.
What is the SMILES notation for sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide?
The canonical SMILES for sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide is CCOC(=O)c1cc2c(Cl)csc2[nH]1.CO.O=C(O)c1cc2c(Cl)csc2[nH]1.[Na+].[OH-].
What is the InChIKey of sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide?
The InChIKey is HAKREOJYCGKXFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8ClNO2S.C7H4ClNO2S.CH4O.Na.H2O/c1-2-13-9(12)7-3-5-6(10)4-14-8(5)11-7;8-4-2-12-6-3(4)1-5(9-6)7(10)11;1-2;;/h3-4,11H,2H2,1H3;1-2,9H,(H,10,11);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide?
sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide has a molecular weight of 503.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid;ethyl 3-chloro-6H-thieno[2,3-b]pyrrole-5-carboxylate;methanol;hydroxide is sourced from PubChem (CID 158420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).