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

C24H27N3O5S — CID 6621042

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC
InChIInChI=1S/C24H27N3O5S/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/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyFAYGTMSKASBYDE-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.23
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 6621042) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID6621042
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3c(=O)n(CC4CCCO4)c(=S)[nH]c3c2)cc1OC
InChIInChI=1S/C24H27N3O5S/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/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3,(H,25,28)(H,26,33)
InChIKeyFAYGTMSKASBYDE-UHFFFAOYSA-N
XLogP3.23
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.23
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-[(4-methylphenyl)methyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248177
N-(3-chloro-4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4050229
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3237100
N-(4-methoxyphenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4248304
4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 6937768
4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4154913
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
8-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-3-N-(oxolan-2-ylmethyl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
CID 46369214
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyrrolidine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4139262
3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 22423430
3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxypropyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 3508708
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(8-oxo-6-sulfanylidene-5H-[1,3]dioxolo[4,5-g]quinazolin-7-yl)propanamide
CID 3574267

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 6621042) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-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]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is FAYGTMSKASBYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/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/h5-8,12-13,17H,3-4,9-11,14H2,1-2H3,(H,25,28)(H,26,33).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.23, 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]-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 6621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).