[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone

C22H20ClN3O3S — CID 15434452

IUPAC[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C22H20ClN3O3S/c23-16-5-3-15(4-6-16)21(27)20-18-10-12-25(13-19(18)30-22(20)24)11-9-14-1-7-17(8-2-14)26(28)29/h1-8H,9-13,24H2
InChIKeyKFMLWKYJGFGILS-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.72
Rot. Bonds6

About [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone

[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone (PubChem CID 15434452) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
PubChem CID15434452
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C22H20ClN3O3S/c23-16-5-3-15(4-6-16)21(27)20-18-10-12-25(13-19(18)30-22(20)24)11-9-14-1-7-17(8-2-14)26(28)29/h1-8H,9-13,24H2
InChIKeyKFMLWKYJGFGILS-UHFFFAOYSA-N
XLogP4.72
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'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 [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone (CID 15434452) is [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone is Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCN(CCc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is KFMLWKYJGFGILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-16-5-3-15(4-6-16)21(27)20-18-10-12-25(13-19(18)30-22(20)24)11-9-14-1-7-17(8-2-14)26(28)29/h1-8H,9-13,24H2.
What are the key properties of [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone?
[2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 441.94 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-(4-nitrophenyl)ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 15434452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).