5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid

C16H15N3O6S — CID 17377617

IUPAC5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S/c20-13(5-2-6-14(21)22)18-16-12(7-8-26-16)15(23)17-10-3-1-4-11(9-10)19(24)25/h1,3-4,7-9H,2,5-6H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOVPFNXQTJUTMMH-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.10
Rot. Bonds8

About 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid

5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377617) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377617
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O6S/c20-13(5-2-6-14(21)22)18-16-12(7-8-26-16)15(23)17-10-3-1-4-11(9-10)19(24)25/h1,3-4,7-9H,2,5-6H2,(H,17,23)(H,18,20)(H,21,22)
InChIKeyOVPFNXQTJUTMMH-UHFFFAOYSA-N
XLogP3.10
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
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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Related Compounds

trans-(1S,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525315
cis-(1R,2S)-2-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27525313
N-[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]pyridine-3-carboxamide
CID 2971157
2,3-difluoro-N-(3-nitrophenyl)pyridine-4-carboxamide
CID 105380312
4-(methylamino)-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670737
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
2,5-dimethyl-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 16960210
potassium trifluoro-[3-(3-nitroanilino)-3-oxopropyl]boranuide
CID 171150748
3-(3-nitroanilino)propanoic acid
CID 3428930
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
5-(2-hydroxy-5-nitroanilino)-5-oxopentanoic acid
CID 3546109

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377617) is 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1sccc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is OVPFNXQTJUTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c20-13(5-2-6-14(21)22)18-16-12(7-8-26-16)15(23)17-10-3-1-4-11(9-10)19(24)25/h1,3-4,7-9H,2,5-6H2,(H,17,23)(H,18,20)(H,21,22).
What are the key properties of 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 377.38 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3-nitrophenyl)carbamoyl]thiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).