(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

C19H16N2O3S — CID 51481384

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@H]3Cc4ccccc4S3)cc(=O)n2c1
InChIInChI=1S/C19H16N2O3S/c1-12-6-7-17-20-14(9-18(22)21(17)10-12)11-24-19(23)16-8-13-4-2-3-5-15(13)25-16/h2-7,9-10,16H,8,11H2,1H3/t16-/m1/s1
InChIKeyHMDYGUOYCYUXPP-MRXNPFEDSA-N
MW352.42 g/mol
LogP2.76
Rot. Bonds3

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 51481384) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID51481384
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCc1ccc2nc(COC(=O)[C@H]3Cc4ccccc4S3)cc(=O)n2c1
InChIInChI=1S/C19H16N2O3S/c1-12-6-7-17-20-14(9-18(22)21(17)10-12)11-24-19(23)16-8-13-4-2-3-5-15(13)25-16/h2-7,9-10,16H,8,11H2,1H3/t16-/m1/s1
InChIKeyHMDYGUOYCYUXPP-MRXNPFEDSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (1S)-cyclohex-3-ene-1-carboxylate
CID 8608371
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CID 7542151
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601907
1-O-tert-butyl 2-O-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569458
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8531222
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8528391
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3R)-3-cyclopropylbutanoate
CID 95234068
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-phenylpropanoate
CID 166333269
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-3-phenylpropanoate
CID 166202772
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate (CID 51481384) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is Cc1ccc2nc(COC(=O)[C@H]3Cc4ccccc4S3)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is HMDYGUOYCYUXPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12-6-7-17-20-14(9-18(22)21(17)10-12)11-24-19(23)16-8-13-4-2-3-5-15(13)25-16/h2-7,9-10,16H,8,11H2,1H3/t16-/m1/s1.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 352.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 51481384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).