3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

C24H23N3O5S — CID 3236605

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-27-23(29)18-7-6-16(13-19(18)26-24(27)33)22(28)25-14-17-4-3-11-32-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyZFFMKYAYCWUYMT-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.84
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide

3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3236605) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3236605
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCn2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-27-23(29)18-7-6-16(13-19(18)26-24(27)33)22(28)25-14-17-4-3-11-32-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyZFFMKYAYCWUYMT-UHFFFAOYSA-N
XLogP3.84
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3236605) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(CCn2c(=S)[nH]c3cc(C(=O)NCc4ccco4)ccc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZFFMKYAYCWUYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-27-23(29)18-7-6-16(13-19(18)26-24(27)33)22(28)25-14-17-4-3-11-32-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,28)(H,26,33).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3236605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).