[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C26H24N2O6S — CID 55444816

IUPAC[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C26H24N2O6S/c1-16-17-7-4-6-10-21(17)35-23(16)20(29)15-34-25(32)26-12-11-22(30)28(26)19-9-5-3-8-18(19)24(31)27(26)13-14-33-2/h3-10H,11-15H2,1-2H3
InChIKeyPXCASJRAMDKGJT-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.56
Rot. Bonds7

About [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55444816) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55444816
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Name[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C26H24N2O6S/c1-16-17-7-4-6-10-21(17)35-23(16)20(29)15-34-25(32)26-12-11-22(30)28(26)19-9-5-3-8-18(19)24(31)27(26)13-14-33-2/h3-10H,11-15H2,1-2H3
InChIKeyPXCASJRAMDKGJT-UHFFFAOYSA-N
XLogP3.56
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55444816) is [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is COCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1sc2ccccc2c1C.
What is the InChIKey of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is PXCASJRAMDKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-16-17-7-4-6-10-21(17)35-23(16)20(29)15-34-25(32)26-12-11-22(30)28(26)19-9-5-3-8-18(19)24(31)27(26)13-14-33-2/h3-10H,11-15H2,1-2H3.
What are the key properties of [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).