(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate

C19H14ClNO4S2 — CID 167801454

IUPAC(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate
SMILESCCOC(=O)c1cc2sc(COC(=O)c3c[nH]c4cccc(Cl)c34)cc2s1
InChIInChI=1S/C19H14ClNO4S2/c1-2-24-19(23)16-7-15-14(27-16)6-10(26-15)9-25-18(22)11-8-21-13-5-3-4-12(20)17(11)13/h3-8,21H,2,9H2,1H3
InChIKeyBIDNRXATEJDDGP-UHFFFAOYSA-N
MW419.91 g/mol
LogP5.63
Rot. Bonds5

About (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate

(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate (PubChem CID 167801454) has the molecular formula C19H14ClNO4S2 and a molecular weight of 419.91 g/mol. Its IUPAC name is (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate.

Molecular Properties

Compound Name(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate
PubChem CID167801454
Molecular FormulaC19H14ClNO4S2
Molecular Weight419.91 g/mol
Exact Mass419.01
IUPAC Name(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate
SMILESCCOC(=O)c1cc2sc(COC(=O)c3c[nH]c4cccc(Cl)c34)cc2s1
InChIInChI=1S/C19H14ClNO4S2/c1-2-24-19(23)16-7-15-14(27-16)6-10(26-15)9-25-18(22)11-8-21-13-5-3-4-12(20)17(11)13/h3-8,21H,2,9H2,1H3
InChIKeyBIDNRXATEJDDGP-UHFFFAOYSA-N
XLogP5.63
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
ethyl 3-methyl-1H-indole-4-carboxylate
CID 90251191
(5-amino-2,4-dimethylphenyl)-(4-chloro-1H-indol-3-yl)methanone
CID 102707056
ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 10853230
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 3-(4-chloro-1H-indol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817212
(4-chloro-1H-indol-3-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176610
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 145106752
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
(4-chloro-1H-indol-3-yl)-phenylmethanone
CID 12030231
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764

Frequently Asked Questions

What is the IUPAC name of (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate?
The IUPAC name of (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate (CID 167801454) is (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate.
What is the SMILES notation for (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate?
The canonical SMILES for (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate is CCOC(=O)c1cc2sc(COC(=O)c3c[nH]c4cccc(Cl)c34)cc2s1.
What is the InChIKey of (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate?
The InChIKey is BIDNRXATEJDDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO4S2/c1-2-24-19(23)16-7-15-14(27-16)6-10(26-15)9-25-18(22)11-8-21-13-5-3-4-12(20)17(11)13/h3-8,21H,2,9H2,1H3.
What are the key properties of (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate?
(5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxycarbonylthieno[3,2-b]thiophen-2-yl)methyl 4-chloro-1H-indole-3-carboxylate is sourced from PubChem (CID 167801454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).