(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate

C16H15N3O6S — CID 3964591

IUPAC(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
SMILESO=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S/c20-14(8-18-16(22)13-5-2-6-26-13)17-9-15(21)25-10-11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22)
InChIKeyOGZNRRUAWVXCDZ-UHFFFAOYSA-N
MW377.38 g/mol
LogP1.25
Rot. Bonds8

About (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate

(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate (PubChem CID 3964591) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
PubChem CID3964591
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
SMILESO=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S/c20-14(8-18-16(22)13-5-2-6-26-13)17-9-15(21)25-10-11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22)
InChIKeyOGZNRRUAWVXCDZ-UHFFFAOYSA-N
XLogP1.25
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate (CID 3964591) is (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate is O=C(CNC(=O)c1cccs1)NCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate?
The InChIKey is OGZNRRUAWVXCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c20-14(8-18-16(22)13-5-2-6-26-13)17-9-15(21)25-10-11-3-1-4-12(7-11)19(23)24/h1-7H,8-10H2,(H,17,20)(H,18,22).
What are the key properties of (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate?
(3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate has a molecular weight of 377.38 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 3964591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).