N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide

C21H14N4OS — CID 155806956

IUPACN-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4cccs4)cc23)c1
InChIInChI=1S/C21H14N4OS/c1-2-14-5-3-6-15(11-14)24-20-17-12-16(8-9-18(17)22-13-23-20)25-21(26)19-7-4-10-27-19/h1,3-13H,(H,25,26)(H,22,23,24)
InChIKeyJCMBOVCGUSWQGD-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.67
Rot. Bonds4

About N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide

N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide (PubChem CID 155806956) has the molecular formula C21H14N4OS and a molecular weight of 370.44 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
PubChem CID155806956
Molecular FormulaC21H14N4OS
Molecular Weight370.44 g/mol
Exact Mass370.09
IUPAC NameN-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4cccs4)cc23)c1
InChIInChI=1S/C21H14N4OS/c1-2-14-5-3-6-15(11-14)24-20-17-12-16(8-9-18(17)22-13-23-20)25-21(26)19-7-4-10-27-19/h1,3-13H,(H,25,26)(H,22,23,24)
InChIKeyJCMBOVCGUSWQGD-UHFFFAOYSA-N
XLogP4.67
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2-aminophenyl)-5-N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2,5-dicarboxamide
CID 58191988
4-N-(2-aminophenyl)-1-N-[4-(3-ethynylanilino)quinazolin-6-yl]benzene-1,4-dicarboxamide
CID 58192003
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide (CID 155806956) is N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)c4cccs4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide?
The InChIKey is JCMBOVCGUSWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4OS/c1-2-14-5-3-6-15(11-14)24-20-17-12-16(8-9-18(17)22-13-23-20)25-21(26)19-7-4-10-27-19/h1,3-13H,(H,25,26)(H,22,23,24).
What are the key properties of N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide?
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide has a molecular weight of 370.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).