(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone

C22H22N2O3S — CID 18592510

IUPAC(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCC3)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-26-17-11-10-16(14-18(17)27-2)20(25)24-21(28)19(15-8-4-3-5-9-15)23-22(24)12-6-7-13-22/h3-5,8-11,14H,6-7,12-13H2,1-2H3
InChIKeyYWVLILDRTCBKMK-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.25
Rot. Bonds4

About (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone

(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone (PubChem CID 18592510) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
PubChem CID18592510
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone
SMILESCOc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCC3)cc1OC
InChIInChI=1S/C22H22N2O3S/c1-26-17-11-10-16(14-18(17)27-2)20(25)24-21(28)19(15-8-4-3-5-9-15)23-22(24)12-6-7-13-22/h3-5,8-11,14H,6-7,12-13H2,1-2H3
InChIKeyYWVLILDRTCBKMK-UHFFFAOYSA-N
XLogP4.25
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(4-methylphenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]methanone
CID 18592509
[2-(3-chlorophenyl)-3-sulfanylidene-1,4-diazaspiro[4.5]dec-1-en-4-yl]-(4-methoxyphenyl)methanone
CID 50743986
2-(3,4-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetamide
CID 90684855
[2-(4-fluorophenyl)-8-methyl-3-sulfanylidene-1,4-diaza-8-azoniaspiro[4.5]dec-1-en-4-yl]-(3-methoxyphenyl)methanone
CID 2151665
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)methanone
CID 91888924
N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2-phenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
CID 71843611
(3,4-dimethoxyphenyl)-(2-sulfanylidene-1,4-dihydroquinazolin-3-yl)methanone
CID 670467
N-(2,5-dimethoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.4]non-1-en-4-yl)acetamide
CID 91891060
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-2-phenyl-1,4-diazaspiro[4.6]undec-1-en-4-yl)acetamide
CID 2141006
(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
CID 132553693

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone (CID 18592510) is (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone is COc1ccc(C(=O)N2C(=S)C(c3ccccc3)=NC23CCCC3)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone?
The InChIKey is YWVLILDRTCBKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-26-17-11-10-16(14-18(17)27-2)20(25)24-21(28)19(15-8-4-3-5-9-15)23-22(24)12-6-7-13-22/h3-5,8-11,14H,6-7,12-13H2,1-2H3.
What are the key properties of (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone?
(3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-(2-phenyl-3-sulfanylidene-1,4-diazaspiro[4.4]non-1-en-4-yl)methanone is sourced from PubChem (CID 18592510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).