4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

C19H21N3O6S2 — CID 127044499

IUPAC4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCOc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC
InChIInChI=1S/C19H21N3O6S2/c1-26-14-10-13-15(17(28-3)16(14)27-2)21-19(29)22(18(13)23)9-8-11-4-6-12(7-5-11)30(20,24)25/h4-7,10H,8-9H2,1-3H3,(H,21,29)(H2,20,24,25)
InChIKeyVVDOXKUULQAKFJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.97
Rot. Bonds7

About 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide

4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (PubChem CID 127044499) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
PubChem CID127044499
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide
SMILESCOc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC
InChIInChI=1S/C19H21N3O6S2/c1-26-14-10-13-15(17(28-3)16(14)27-2)21-19(29)22(18(13)23)9-8-11-4-6-12(7-5-11)30(20,24)25/h4-7,10H,8-9H2,1-3H3,(H,21,29)(H2,20,24,25)
InChIKeyVVDOXKUULQAKFJ-UHFFFAOYSA-N
XLogP1.97
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.97
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 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide (CID 127044499) is 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is COc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(=S)[nH]c2c(OC)c1OC.
What is the InChIKey of 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is VVDOXKUULQAKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c1-26-14-10-13-15(17(28-3)16(14)27-2)21-19(29)22(18(13)23)9-8-11-4-6-12(7-5-11)30(20,24)25/h4-7,10H,8-9H2,1-3H3,(H,21,29)(H2,20,24,25).
What are the key properties of 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide?
4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 451.53 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7,8-trimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 127044499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).