(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

C21H21N3O4S — CID 135901469

IUPAC(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cccc2c(=O)[nH]c(COC(=O)C3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C21H21N3O4S/c1-13-4-2-5-15-18(13)22-17(23-19(15)25)12-28-21(27)14-7-9-24(10-8-14)20(26)16-6-3-11-29-16/h2-6,11,14H,7-10,12H2,1H3,(H,22,23,25)
InChIKeyISJOBPRYFQPJKW-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.89
Rot. Bonds4

About (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate

(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (PubChem CID 135901469) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
PubChem CID135901469
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
SMILESCc1cccc2c(=O)[nH]c(COC(=O)C3CCN(C(=O)c4cccs4)CC3)nc12
InChIInChI=1S/C21H21N3O4S/c1-13-4-2-5-15-18(13)22-17(23-19(15)25)12-28-21(27)14-7-9-24(10-8-14)20(26)16-6-3-11-29-16/h2-6,11,14H,7-10,12H2,1H3,(H,22,23,25)
InChIKeyISJOBPRYFQPJKW-UHFFFAOYSA-N
XLogP2.89
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

2-[[1-(2-aminoacetyl)piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one;hydrochloride
CID 138697385
1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697615
N-ethoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18169040
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27542426
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8815174
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697575
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
2-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 138697344
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55475638
ethyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
CID 10588916

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate (CID 135901469) is (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is Cc1cccc2c(=O)[nH]c(COC(=O)C3CCN(C(=O)c4cccs4)CC3)nc12.
What is the InChIKey of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is ISJOBPRYFQPJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-13-4-2-5-15-18(13)22-17(23-19(15)25)12-28-21(27)14-7-9-24(10-8-14)20(26)16-6-3-11-29-16/h2-6,11,14H,7-10,12H2,1H3,(H,22,23,25).
What are the key properties of (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate?
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 1-(thiophene-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 135901469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).