N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide

C20H16N3O2S+ — CID 78577550

IUPACN-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2[nH+]c3ccccc3c(=O)n2NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15N3O2S/c1-13-8-10-14(11-9-13)18-21-16-6-3-2-5-15(16)20(25)23(18)22-19(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24)/p+1
InChIKeyNCLDZXLYVRGXHU-UHFFFAOYSA-O
MW362.43 g/mol
LogP3.24
Rot. Bonds3

About N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide

N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide (PubChem CID 78577550) has the molecular formula C20H16N3O2S+ and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide
PubChem CID78577550
Molecular FormulaC20H16N3O2S+
Molecular Weight362.43 g/mol
Exact Mass362.10
IUPAC NameN-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(-c2[nH+]c3ccccc3c(=O)n2NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H15N3O2S/c1-13-8-10-14(11-9-13)18-21-16-6-3-2-5-15(16)20(25)23(18)22-19(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24)/p+1
InChIKeyNCLDZXLYVRGXHU-UHFFFAOYSA-O
XLogP3.24
TPSA65.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide (CID 78577550) is N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide is Cc1ccc(-c2[nH+]c3ccccc3c(=O)n2NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide?
The InChIKey is NCLDZXLYVRGXHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N3O2S/c1-13-8-10-14(11-9-13)18-21-16-6-3-2-5-15(16)20(25)23(18)22-19(24)17-7-4-12-26-17/h2-12H,1H3,(H,22,24)/p+1.
What are the key properties of N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide?
N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)-4-oxoquinazolin-1-ium-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 78577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).