(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C20H21ClN2O4S — CID 24557056

IUPAC(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCc1sc3ccccc3c1Cl)C2=O
InChIInChI=1S/C20H21ClN2O4S/c1-12-6-4-5-9-20(12)18(25)23(19(26)22-20)10-16(24)27-11-15-17(21)13-7-2-3-8-14(13)28-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,22,26)
InChIKeyWKDFGKHYSHDESW-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.10
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 24557056) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID24557056
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCC1CCCCC12NC(=O)N(CC(=O)OCc1sc3ccccc3c1Cl)C2=O
InChIInChI=1S/C20H21ClN2O4S/c1-12-6-4-5-9-20(12)18(25)23(19(26)22-20)10-16(24)27-11-15-17(21)13-7-2-3-8-14(13)28-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,22,26)
InChIKeyWKDFGKHYSHDESW-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7469890
(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
(2-chloro-6-fluorophenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955778
(4-bromophenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955751
(3-methylphenyl)methyl 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480653
phenacyl 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480580
(1,3-dioxoisoindol-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 18272293
(5-chlorothiadiazol-4-yl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 30975873
(2-anilino-2-oxoethyl) 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480112
(2-phenoxyphenyl)methyl 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955195
[2-(2-chloroanilino)-2-oxoethyl] 2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7480009
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-[(5R,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955254

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 24557056) is (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CC1CCCCC12NC(=O)N(CC(=O)OCc1sc3ccccc3c1Cl)C2=O.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is WKDFGKHYSHDESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12-6-4-5-9-20(12)18(25)23(19(26)22-20)10-16(24)27-11-15-17(21)13-7-2-3-8-14(13)28-15/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,22,26).
What are the key properties of (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 420.92 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)methyl 2-(6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 24557056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).