N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide

C18H14ClN5O3S — CID 167911043

IUPACN'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H14ClN5O3S/c1-2-24(18(27)16(26)23-17-10(8-20)5-6-28-17)9-14-21-13-7-11(19)3-4-12(13)15(25)22-14/h3-7H,2,9H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyVVAWEYNGMTVFIU-UHFFFAOYSA-N
MW415.86 g/mol
LogP2.50
Rot. Bonds4

About N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide

N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide (PubChem CID 167911043) has the molecular formula C18H14ClN5O3S and a molecular weight of 415.86 g/mol. Its IUPAC name is N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide.

Molecular Properties

Compound NameN'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide
PubChem CID167911043
Molecular FormulaC18H14ClN5O3S
Molecular Weight415.86 g/mol
Exact Mass415.05
IUPAC NameN'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C(=O)Nc1sccc1C#N
InChIInChI=1S/C18H14ClN5O3S/c1-2-24(18(27)16(26)23-17-10(8-20)5-6-28-17)9-14-21-13-7-11(19)3-4-12(13)15(25)22-14/h3-7H,2,9H2,1H3,(H,23,26)(H,21,22,25)
InChIKeyVVAWEYNGMTVFIU-UHFFFAOYSA-N
XLogP2.50
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 135931570
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 135953944
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2,6-dimethylphenoxy)-N-ethylacetamide
CID 135875142
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
CID 135784355
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]propanenitrile
CID 167913239
2-(2-bromo-4-chlorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875145
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
2-(4-bromo-2-fluorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875187
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264

Frequently Asked Questions

What is the IUPAC name of N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide?
The IUPAC name of N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide (CID 167911043) is N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide.
What is the SMILES notation for N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide?
The canonical SMILES for N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C(=O)Nc1sccc1C#N.
What is the InChIKey of N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide?
The InChIKey is VVAWEYNGMTVFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S/c1-2-24(18(27)16(26)23-17-10(8-20)5-6-28-17)9-14-21-13-7-11(19)3-4-12(13)15(25)22-14/h3-7H,2,9H2,1H3,(H,23,26)(H,21,22,25).
What are the key properties of N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide?
N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide has a molecular weight of 415.86 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide is sourced from PubChem (CID 167911043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).