N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C18H24N4O4S2 — CID 55693706

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCCCN(C)S(=O)(=O)CC)ccc2c1=O
InChIInChI=1S/C18H24N4O4S2/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)27)16(23)19-9-6-11-21(3)28(25,26)5-2/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,19,23)(H,20,27)
InChIKeyXJLJQFKRUCMMEQ-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.65
Rot. Bonds9

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55693706) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55693706
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NCCCN(C)S(=O)(=O)CC)ccc2c1=O
InChIInChI=1S/C18H24N4O4S2/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)27)16(23)19-9-6-11-21(3)28(25,26)5-2/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,19,23)(H,20,27)
InChIKeyXJLJQFKRUCMMEQ-UHFFFAOYSA-N
XLogP1.65
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55693706) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NCCCN(C)S(=O)(=O)CC)ccc2c1=O.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is XJLJQFKRUCMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-4-10-22-17(24)14-8-7-13(12-15(14)20-18(22)27)16(23)19-9-6-11-21(3)28(25,26)5-2/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,19,23)(H,20,27).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 1.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55693706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).