3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid

C25H19N5O7S — CID 59143957

IUPAC3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
SMILESN#Cc1c(-c2ccon2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1cc([N+](=O)[O-])sc1C(=O)O
InChIInChI=1S/C25H19N5O7S/c26-13-19-18(20-5-8-37-28-20)12-21(15-1-3-17(4-2-15)29-6-9-35-10-7-29)27-24(19)36-14-16-11-22(30(33)34)38-23(16)25(31)32/h1-5,8,11-12H,6-7,9-10,14H2,(H,31,32)
InChIKeyIDVBDYVSKULNRS-UHFFFAOYSA-N
MW533.52 g/mol
LogP4.36
Rot. Bonds8

About 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid

3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid (PubChem CID 59143957) has the molecular formula C25H19N5O7S and a molecular weight of 533.52 g/mol. Its IUPAC name is 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
PubChem CID59143957
Molecular FormulaC25H19N5O7S
Molecular Weight533.52 g/mol
Exact Mass533.10
IUPAC Name3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid
SMILESN#Cc1c(-c2ccon2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1cc([N+](=O)[O-])sc1C(=O)O
InChIInChI=1S/C25H19N5O7S/c26-13-19-18(20-5-8-37-28-20)12-21(15-1-3-17(4-2-15)29-6-9-35-10-7-29)27-24(19)36-14-16-11-22(30(33)34)38-23(16)25(31)32/h1-5,8,11-12H,6-7,9-10,14H2,(H,31,32)
InChIKeyIDVBDYVSKULNRS-UHFFFAOYSA-N
XLogP4.36
TPSA164.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid?
The IUPAC name of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid (CID 59143957) is 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid?
The canonical SMILES for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid is N#Cc1c(-c2ccon2)cc(-c2ccc(N3CCOCC3)cc2)nc1OCc1cc([N+](=O)[O-])sc1C(=O)O.
What is the InChIKey of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid?
The InChIKey is IDVBDYVSKULNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O7S/c26-13-19-18(20-5-8-37-28-20)12-21(15-1-3-17(4-2-15)29-6-9-35-10-7-29)27-24(19)36-14-16-11-22(30(33)34)38-23(16)25(31)32/h1-5,8,11-12H,6-7,9-10,14H2,(H,31,32).
What are the key properties of 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid?
3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid has a molecular weight of 533.52 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-(4-morpholin-4-ylphenyl)-4-(1,2-oxazol-3-yl)-2-pyridinyl]oxymethyl]-5-nitrothiophene-2-carboxylic acid is sourced from PubChem (CID 59143957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).