methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C20H17N3O6S — CID 42585661

IUPACmethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C20H17N3O6S/c1-27-19(26)12-3-4-13-14(7-12)22-20(30)23(18(13)25)9-17(24)21-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,21,24)(H,22,30)
InChIKeyQSLHPXRIDWUKJZ-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 42585661) has the molecular formula C20H17N3O6S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID42585661
Molecular FormulaC20H17N3O6S
Molecular Weight427.44 g/mol
Exact Mass427.08
IUPAC Namemethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIInChI=1S/C20H17N3O6S/c1-27-19(26)12-3-4-13-14(7-12)22-20(30)23(18(13)25)9-17(24)21-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,21,24)(H,22,30)
InChIKeyQSLHPXRIDWUKJZ-UHFFFAOYSA-N
XLogP1.89
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 42585661) is methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(CC(=O)NCc3ccc4c(c3)OCO4)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is QSLHPXRIDWUKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S/c1-27-19(26)12-3-4-13-14(7-12)22-20(30)23(18(13)25)9-17(24)21-8-11-2-5-15-16(6-11)29-10-28-15/h2-7H,8-10H2,1H3,(H,21,24)(H,22,30).
What are the key properties of methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 42585661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).