[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H21ClN2O5S — CID 46611044

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21ClN2O5S/c1-13(2)11-24-20(28)14-5-3-4-6-15(14)25-19(27)9-10-22(24,25)21(29)30-12-16(26)17-7-8-18(23)31-17/h3-8,13H,9-12H2,1-2H3
InChIKeyNMMVROGGXLNGIX-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.76
Rot. Bonds6

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 46611044) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID46611044
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C22H21ClN2O5S/c1-13(2)11-24-20(28)14-5-3-4-6-15(14)25-19(27)9-10-22(24,25)21(29)30-12-16(26)17-7-8-18(23)31-17/h3-8,13H,9-12H2,1-2H3
InChIKeyNMMVROGGXLNGIX-UHFFFAOYSA-N
XLogP3.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 46611044) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is NMMVROGGXLNGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-13(2)11-24-20(28)14-5-3-4-6-15(14)25-19(27)9-10-22(24,25)21(29)30-12-16(26)17-7-8-18(23)31-17/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 46611044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).