3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

C22H20ClN3O2S — CID 90994618

IUPAC3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESCC=C1C=Nc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(N)=O)s3)c2C1
InChIInChI=1S/C22H20ClN3O2S/c1-3-13-8-15-16(11-26-22(15)25-10-13)19-9-18(20(29-19)21(24)27)28-12(2)14-6-4-5-7-17(14)23/h3-7,9-12,26H,8H2,1-2H3,(H2,24,27)
InChIKeyFKONRDIPANWCRA-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.84
Rot. Bonds5

About 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide

3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (PubChem CID 90994618) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
PubChem CID90994618
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
SMILESCC=C1C=Nc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(N)=O)s3)c2C1
InChIInChI=1S/C22H20ClN3O2S/c1-3-13-8-15-16(11-26-22(15)25-10-13)19-9-18(20(29-19)21(24)27)28-12(2)14-6-4-5-7-17(14)23/h3-7,9-12,26H,8H2,1-2H3,(H2,24,27)
InChIKeyFKONRDIPANWCRA-UHFFFAOYSA-N
XLogP5.84
TPSA80.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide (CID 90994618) is 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is CC=C1C=Nc2[nH]cc(-c3cc(OC(C)c4ccccc4Cl)c(C(N)=O)s3)c2C1.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
The InChIKey is FKONRDIPANWCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-3-13-8-15-16(11-26-22(15)25-10-13)19-9-18(20(29-19)21(24)27)28-12(2)14-6-4-5-7-17(14)23/h3-7,9-12,26H,8H2,1-2H3,(H2,24,27).
What are the key properties of 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide?
3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide has a molecular weight of 425.94 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethoxy]-5-(5-ethylidene-1,4-dihydropyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 90994618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).