1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

C27H32N2O5S2 — CID 3359814

IUPAC1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2sc(SC)c4c2CCCC4=O)C3)c1
InChIInChI=1S/C27H32N2O5S2/c1-33-17-7-8-21(34-2)19(15-17)24(31)28-12-9-27(10-13-28)11-14-29(16-27)25(32)23-18-5-4-6-20(30)22(18)26(35-3)36-23/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyPUCLMBKIGBDULC-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.77
Rot. Bonds5

About 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one

1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (PubChem CID 3359814) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.

Molecular Properties

Compound Name1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
PubChem CID3359814
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Name1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
SMILESCOc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2sc(SC)c4c2CCCC4=O)C3)c1
InChIInChI=1S/C27H32N2O5S2/c1-33-17-7-8-21(34-2)19(15-17)24(31)28-12-9-27(10-13-28)11-14-29(16-27)25(32)23-18-5-4-6-20(30)22(18)26(35-3)36-23/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyPUCLMBKIGBDULC-UHFFFAOYSA-N
XLogP4.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one with MolForge

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Related Compounds

3-methylsulfanyl-1-[8-(3-thiophen-3-ylprop-2-enoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6,7-dihydro-5H-2-benzothiophen-4-one
CID 5018399
(2,5-dimethoxyphenyl)-[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3852997
(2,5-dimethoxyphenyl)-[2-(4-methoxy-5-nitrothiophene-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3721809
N-(1-adamantyl)-8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3867914
8-(2,5-dimethoxybenzoyl)-N-(3,5-dimethoxyphenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3548836
(2,5-dimethoxyphenyl)-[2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 74227669
(2-methoxy-5-methylphenyl)-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 112534319
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
[2-(5-chloro-2-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethoxyphenyl)methanone
CID 4296379
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-en-1-one
CID 3849379
(5-amino-2-methoxyphenyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63156948

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one (CID 3359814) is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one.
What is the SMILES notation for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The canonical SMILES for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is COc1ccc(OC)c(C(=O)N2CCC3(CC2)CCN(C(=O)c2sc(SC)c4c2CCCC4=O)C3)c1.
What is the InChIKey of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
The InChIKey is PUCLMBKIGBDULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-33-17-7-8-21(34-2)19(15-17)24(31)28-12-9-27(10-13-28)11-14-29(16-27)25(32)23-18-5-4-6-20(30)22(18)26(35-3)36-23/h7-8,15H,4-6,9-14,16H2,1-3H3.
What are the key properties of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one?
1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one has a molecular weight of 528.70 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one is sourced from PubChem (CID 3359814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).