7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

C25H27N3O5S — CID 46548249

IUPAC7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)ccc2c1=O
InChIInChI=1S/C25H27N3O5S/c1-31-11-3-10-28-24(30)18-7-5-17(14-19(18)26-25(28)34)23(29)27-9-2-4-20(27)16-6-8-21-22(15-16)33-13-12-32-21/h5-8,14-15,20H,2-4,9-13H2,1H3,(H,26,34)
InChIKeyNGWHMSRMWKOXOS-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.84
Rot. Bonds6

About 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one

7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 46548249) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID46548249
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)ccc2c1=O
InChIInChI=1S/C25H27N3O5S/c1-31-11-3-10-28-24(30)18-7-5-17(14-19(18)26-25(28)34)23(29)27-9-2-4-20(27)16-6-8-21-22(15-16)33-13-12-32-21/h5-8,14-15,20H,2-4,9-13H2,1H3,(H,26,34)
InChIKeyNGWHMSRMWKOXOS-UHFFFAOYSA-N
XLogP3.84
TPSA85.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxypropyl)-7-[(2S)-2-naphthalen-1-ylpyrrolidine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98283303
7-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 51264700
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
3-(2-methoxyethyl)-7-(4-methylpiperazine-1-carbonyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4194151
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394263
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
7-(3,5-dimethylpiperidine-1-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 4215295
7-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-3-ethyl-1H-quinazoline-2,4-dione
CID 52535540
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-indol-2-yl)methanone
CID 41141951

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 46548249) is 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is COCCCn1c(=S)[nH]c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCO4)ccc2c1=O.
What is the InChIKey of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NGWHMSRMWKOXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-31-11-3-10-28-24(30)18-7-5-17(14-19(18)26-25(28)34)23(29)27-9-2-4-20(27)16-6-8-21-22(15-16)33-13-12-32-21/h5-8,14-15,20H,2-4,9-13H2,1H3,(H,26,34).
What are the key properties of 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 481.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-3-(3-methoxypropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 46548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).