2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H26N4O4S — CID 5187184

IUPAC2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C(N)=O)C1
InChIInChI=1S/C20H26N4O4S/c1-11-5-6-12-13(9-11)29-17(15(12)16(21)26)22-14(25)10-24-18(27)20(23-19(24)28)7-3-2-4-8-20/h11H,2-10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)
InChIKeySDDLYQCQBLYVKY-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.16
Rot. Bonds4

About 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5187184) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5187184
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C(N)=O)C1
InChIInChI=1S/C20H26N4O4S/c1-11-5-6-12-13(9-11)29-17(15(12)16(21)26)22-14(25)10-24-18(27)20(23-19(24)28)7-3-2-4-8-20/h11H,2-10H2,1H3,(H2,21,26)(H,22,25)(H,23,28)
InChIKeySDDLYQCQBLYVKY-UHFFFAOYSA-N
XLogP2.16
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

ethyl (6S)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2442701
propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95789697
(6S)-2-[[2-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2475898
2-[[2-[4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4560161
methyl (6S)-6-methyl-2-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29202483
ethyl (6R)-6-methyl-2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454346
ethyl (6S)-2-[[2-[(4S)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39950264
ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39950265
methyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7639749
(6S)-2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1133103
ethyl (6R)-2-[[2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41259742
ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41259741

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5187184) is 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)c2C(N)=O)C1.
What is the InChIKey of 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SDDLYQCQBLYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-11-5-6-12-13(9-11)29-17(15(12)16(21)26)22-14(25)10-24-18(27)20(23-19(24)28)7-3-2-4-8-20/h11H,2-10H2,1H3,(H2,21,26)(H,22,25)(H,23,28).
What are the key properties of 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5187184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).