[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone

C21H18ClN3O4S — CID 66551853

IUPAC[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone
SMILESNc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1
InChIInChI=1S/C21H18ClN3O4S/c22-15-5-1-13(2-6-15)17-18(21(26)24-9-11-29-12-10-24)20(23)30-19(17)14-3-7-16(8-4-14)25(27)28/h1-8H,9-12,23H2
InChIKeyRGCAFITZESYYSV-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.70
Rot. Bonds4

About [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone

[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone (PubChem CID 66551853) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone
PubChem CID66551853
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone
SMILESNc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1
InChIInChI=1S/C21H18ClN3O4S/c22-15-5-1-13(2-6-15)17-18(21(26)24-9-11-29-12-10-24)20(23)30-19(17)14-3-7-16(8-4-14)25(27)28/h1-8H,9-12,23H2
InChIKeyRGCAFITZESYYSV-UHFFFAOYSA-N
XLogP4.70
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.70
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-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone (CID 66551853) is [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone is Nc1sc(-c2ccc([N+](=O)[O-])cc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCOCC1.
What is the InChIKey of [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone?
The InChIKey is RGCAFITZESYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c22-15-5-1-13(2-6-15)17-18(21(26)24-9-11-29-12-10-24)20(23)30-19(17)14-3-7-16(8-4-14)25(27)28/h1-8H,9-12,23H2.
What are the key properties of [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone?
[2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone has a molecular weight of 443.91 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(4-chlorophenyl)-5-(4-nitrophenyl)thiophen-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 66551853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).