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

C20H18N2O5S — CID 18203608

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)s1
InChIInChI=1S/C20H18N2O5S/c1-12-7-8-16(28-12)15(23)11-27-19(26)20-10-9-17(24)22(20)14-6-4-3-5-13(14)18(25)21(20)2/h3-8H,9-11H2,1-2H3
InChIKeySVVWPYPWPCIQRC-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.39
Rot. Bonds4

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

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 18203608) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID18203608
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)s1
InChIInChI=1S/C20H18N2O5S/c1-12-7-8-16(28-12)15(23)11-27-19(26)20-10-9-17(24)22(20)14-6-4-3-5-13(14)18(25)21(20)2/h3-8H,9-11H2,1-2H3
InChIKeySVVWPYPWPCIQRC-UHFFFAOYSA-N
XLogP2.39
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 18203608) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is Cc1ccc(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3C)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is SVVWPYPWPCIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12-7-8-16(28-12)15(23)11-27-19(26)20-10-9-17(24)22(20)14-6-4-3-5-13(14)18(25)21(20)2/h3-8H,9-11H2,1-2H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 18203608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).