[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone

C18H11Cl2N3O4S — CID 143455208

IUPAC[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone
SMILESO=C(c1cc2nccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)c2s1)N1C=CCC1
InChIInChI=1S/C18H11Cl2N3O4S/c19-11-7-10(23(25)26)8-12(20)16(11)27-14-3-4-21-13-9-15(28-17(13)14)18(24)22-5-1-2-6-22/h1,3-5,7-9H,2,6H2
InChIKeyUEUHVZGLAJIXPW-UHFFFAOYSA-N
MW436.28 g/mol
LogP5.66
Rot. Bonds4

About [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone

[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone (PubChem CID 143455208) has the molecular formula C18H11Cl2N3O4S and a molecular weight of 436.28 g/mol. Its IUPAC name is [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone.

Molecular Properties

Compound Name[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone
PubChem CID143455208
Molecular FormulaC18H11Cl2N3O4S
Molecular Weight436.28 g/mol
Exact Mass434.98
IUPAC Name[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone
SMILESO=C(c1cc2nccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)c2s1)N1C=CCC1
InChIInChI=1S/C18H11Cl2N3O4S/c19-11-7-10(23(25)26)8-12(20)16(11)27-14-3-4-21-13-9-15(28-17(13)14)18(24)22-5-1-2-6-22/h1,3-5,7-9H,2,6H2
InChIKeyUEUHVZGLAJIXPW-UHFFFAOYSA-N
XLogP5.66
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone?
The IUPAC name of [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone (CID 143455208) is [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone.
What is the SMILES notation for [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone?
The canonical SMILES for [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone is O=C(c1cc2nccc(Oc3c(Cl)cc([N+](=O)[O-])cc3Cl)c2s1)N1C=CCC1.
What is the InChIKey of [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone?
The InChIKey is UEUHVZGLAJIXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O4S/c19-11-7-10(23(25)26)8-12(20)16(11)27-14-3-4-21-13-9-15(28-17(13)14)18(24)22-5-1-2-6-22/h1,3-5,7-9H,2,6H2.
What are the key properties of [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone?
[7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone has a molecular weight of 436.28 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-dichloro-4-nitrophenoxy)thieno[3,2-b]pyridin-2-yl]-(2,3-dihydropyrrol-1-yl)methanone is sourced from PubChem (CID 143455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).