methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

C18H15ClN4O3S — CID 133355438

IUPACmethyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ncnc3cc(Cl)ccc23)C1=O
InChIInChI=1S/C18H15ClN4O3S/c1-26-18(25)12-5-7-27-17(12)23-6-4-13(16(23)24)22-15-11-3-2-10(19)8-14(11)20-9-21-15/h2-3,5,7-9,13H,4,6H2,1H3,(H,20,21,22)
InChIKeyNVVOGMYCXJMYHH-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate

methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (PubChem CID 133355438) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
PubChem CID133355438
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Namemethyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1N1CCC(Nc2ncnc3cc(Cl)ccc23)C1=O
InChIInChI=1S/C18H15ClN4O3S/c1-26-18(25)12-5-7-27-17(12)23-6-4-13(16(23)24)22-15-11-3-2-10(19)8-14(11)20-9-21-15/h2-3,5,7-9,13H,4,6H2,1H3,(H,20,21,22)
InChIKeyNVVOGMYCXJMYHH-UHFFFAOYSA-N
XLogP3.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355475
methyl 2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355407
methyl 2-[3-(3-fluoro-2-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355452
methyl 2-[3-(3-methyl-4-nitroanilino)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 133355451
methyl 2-[(3S)-3-[(5-methylfuran-3-carbonyl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 124619867
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 133296788
methyl 2-[3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 119818378
7-chloro-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 24632856
4-[(7-chloroquinazolin-4-yl)amino]-1-cyclopropylpyrrolidin-2-one
CID 133357462
7-chloro-N-(3-methoxycyclohexyl)quinazolin-4-amine
CID 133399280
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[3-[(6-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68769009
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate (CID 133355438) is methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is COC(=O)c1ccsc1N1CCC(Nc2ncnc3cc(Cl)ccc23)C1=O.
What is the InChIKey of methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
The InChIKey is NVVOGMYCXJMYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-26-18(25)12-5-7-27-17(12)23-6-4-13(16(23)24)22-15-11-3-2-10(19)8-14(11)20-9-21-15/h2-3,5,7-9,13H,4,6H2,1H3,(H,20,21,22).
What are the key properties of methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate?
methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate has a molecular weight of 402.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(7-chloroquinazolin-4-yl)amino]-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 133355438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).