(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H22N2O3S — CID 41131173

IUPAC(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1c(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc2ccccc12
InChIInChI=1S/C20H22N2O3S/c1-12-7-5-6-10-20(12)18(24)22(19(25)21-20)11-15(23)17-13(2)14-8-3-4-9-16(14)26-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,21,25)/t12-,20+/m0/s1
InChIKeyCNWFNMUEWIIETP-FKIZINRSSA-N
MW370.47 g/mol
LogP3.89
Rot. Bonds3

About (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 41131173) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID41131173
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCc1c(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc2ccccc12
InChIInChI=1S/C20H22N2O3S/c1-12-7-5-6-10-20(12)18(24)22(19(25)21-20)11-15(23)17-13(2)14-8-3-4-9-16(14)26-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,21,25)/t12-,20+/m0/s1
InChIKeyCNWFNMUEWIIETP-FKIZINRSSA-N
XLogP3.89
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 41131173) is (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is Cc1c(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)sc2ccccc12.
What is the InChIKey of (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is CNWFNMUEWIIETP-FKIZINRSSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-7-5-6-10-20(12)18(24)22(19(25)21-20)11-15(23)17-13(2)14-8-3-4-9-16(14)26-17/h3-4,8-9,12H,5-7,10-11H2,1-2H3,(H,21,25)/t12-,20+/m0/s1.
What are the key properties of (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 370.47 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-methyl-3-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 41131173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).