N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide

C21H20N2O5S — CID 1164619

IUPACN-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O5S/c1-26-16-10-13(11-17(27-2)19(16)28-3)20(24)22-14-6-4-7-15(12-14)23-21(25)18-8-5-9-29-18/h4-12H,1-3H3,(H,22,24)(H,23,25)
InChIKeyXYHVRXPIWOEQIL-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.28
Rot. Bonds7

About N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide

N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide (PubChem CID 1164619) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
PubChem CID1164619
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC NameN-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
SMILESCOc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC
InChIInChI=1S/C21H20N2O5S/c1-26-16-10-13(11-17(27-2)19(16)28-3)20(24)22-14-6-4-7-15(12-14)23-21(25)18-8-5-9-29-18/h4-12H,1-3H3,(H,22,24)(H,23,25)
InChIKeyXYHVRXPIWOEQIL-UHFFFAOYSA-N
XLogP4.28
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide (CID 1164619) is N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide is COc1cc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc(OC)c1OC.
What is the InChIKey of N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide?
The InChIKey is XYHVRXPIWOEQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-16-10-13(11-17(27-2)19(16)28-3)20(24)22-14-6-4-7-15(12-14)23-21(25)18-8-5-9-29-18/h4-12H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide?
N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1164619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).