N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide

C22H20N4O5S — CID 4982458

IUPACN-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1
InChIInChI=1S/C22H20N4O5S/c27-21(18-14-17(26(29)30)7-8-19(18)25-9-11-31-12-10-25)23-15-3-5-16(6-4-15)24-22(28)20-2-1-13-32-20/h1-8,13-14H,9-12H2,(H,23,27)(H,24,28)
InChIKeyMABVZMMNNBXHHT-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.00
Rot. Bonds6

About N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide

N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide (PubChem CID 4982458) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
PubChem CID4982458
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC NameN-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1
InChIInChI=1S/C22H20N4O5S/c27-21(18-14-17(26(29)30)7-8-19(18)25-9-11-31-12-10-25)23-15-3-5-16(6-4-15)24-22(28)20-2-1-13-32-20/h1-8,13-14H,9-12H2,(H,23,27)(H,24,28)
InChIKeyMABVZMMNNBXHHT-UHFFFAOYSA-N
XLogP4.00
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide (CID 4982458) is N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1.
What is the InChIKey of N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
The InChIKey is MABVZMMNNBXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c27-21(18-14-17(26(29)30)7-8-19(18)25-9-11-31-12-10-25)23-15-3-5-16(6-4-15)24-22(28)20-2-1-13-32-20/h1-8,13-14H,9-12H2,(H,23,27)(H,24,28).
What are the key properties of N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide?
N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 4982458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).