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

C24H23N3O5S — CID 3237100

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-25-22(28)16-6-7-18-19(13-16)26-24(33)27(23(18)29)14-17-4-3-11-32-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyHQYPXASDZJUORO-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.69
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 3237100) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID3237100
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC
InChIInChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-25-22(28)16-6-7-18-19(13-16)26-24(33)27(23(18)29)14-17-4-3-11-32-17/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyHQYPXASDZJUORO-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 6621042
diethyl-[2-[[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]amino]ethyl]azanium
CID 2517903
3-(furan-2-ylmethyl)-4-oxo-N-propan-2-yl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4607987
3-(furan-2-ylmethyl)-6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-one
CID 866383
4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 46287509
N-(3,4-dimethoxyphenyl)-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4215319
3-ethyl-N-[2-(furan-2-yl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 47051903
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 22423430
N-(2-butan-2-ylpyrazol-3-yl)-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 86913037
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2S)-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-2-yl]benzamide
CID 126415978
N-(furan-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15995150
N-[(2-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3324304

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 3237100) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is COc1ccc(CCNC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is HQYPXASDZJUORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-30-20-8-5-15(12-21(20)31-2)9-10-25-22(28)16-6-7-18-19(13-16)26-24(33)27(23(18)29)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 N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 3237100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).