1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide

C43H35Cl2N5O4S2 — CID 158802352

IUPAC1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide
SMILESC=Cc1cnc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(C)=O)s3)c2c1.CC(Oc1cc(-c2cnc3[nH]ccc3c2)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H19ClN2O2S.C20H16ClN3O2S/c1-4-15-9-17-18(12-26-23(17)25-11-15)21-10-20(22(29-21)13(2)27)28-14(3)16-7-5-6-8-19(16)24;1-11(14-4-2-3-5-15(14)21)26-16-9-17(27-18(16)19(22)25)13-8-12-6-7-23-20(12)24-10-13/h4-12,14H,1H2,2-3H3,(H,25,26);2-11H,1H3,(H2,22,25)(H,23,24)
InChIKeyITQLCYRUZPHKCG-UHFFFAOYSA-N
MW820.82 g/mol
LogP12.11
Rot. Bonds11

About 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide

1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide (PubChem CID 158802352) has the molecular formula C43H35Cl2N5O4S2 and a molecular weight of 820.82 g/mol. Its IUPAC name is 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide
PubChem CID158802352
Molecular FormulaC43H35Cl2N5O4S2
Molecular Weight820.82 g/mol
Exact Mass819.15
IUPAC Name1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide
SMILESC=Cc1cnc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(C)=O)s3)c2c1.CC(Oc1cc(-c2cnc3[nH]ccc3c2)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C23H19ClN2O2S.C20H16ClN3O2S/c1-4-15-9-17-18(12-26-23(17)25-11-15)21-10-20(22(29-21)13(2)27)28-14(3)16-7-5-6-8-19(16)24;1-11(14-4-2-3-5-15(14)21)26-16-9-17(27-18(16)19(22)25)13-8-12-6-7-23-20(12)24-10-13/h4-12,14H,1H2,2-3H3,(H,25,26);2-11H,1H3,(H2,22,25)(H,23,24)
InChIKeyITQLCYRUZPHKCG-UHFFFAOYSA-N
XLogP12.11
TPSA135.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.82
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide?
The IUPAC name of 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide (CID 158802352) is 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide is C=Cc1cnc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(C)=O)s3)c2c1.CC(Oc1cc(-c2cnc3[nH]ccc3c2)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide?
The InChIKey is ITQLCYRUZPHKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2S.C20H16ClN3O2S/c1-4-15-9-17-18(12-26-23(17)25-11-15)21-10-20(22(29-21)13(2)27)28-14(3)16-7-5-6-8-19(16)24;1-11(14-4-2-3-5-15(14)21)26-16-9-17(27-18(16)19(22)25)13-8-12-6-7-23-20(12)24-10-13/h4-12,14H,1H2,2-3H3,(H,25,26);2-11H,1H3,(H2,22,25)(H,23,24).
What are the key properties of 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide?
1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide has a molecular weight of 820.82 g/mol, XLogP of 12.11, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)thiophen-2-yl]ethanone;3-[1-(2-chlorophenyl)ethoxy]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 158802352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).