methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C25H35N3O5S — CID 2454062

IUPACmethyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2
InChIInChI=1S/C25H35N3O5S/c1-24(2,3)15-10-12-25(13-11-15)22(31)28(23(32)27-25)14-18(29)26-20-19(21(30)33-4)16-8-6-5-7-9-17(16)34-20/h15H,5-14H2,1-4H3,(H,26,29)(H,27,32)
InChIKeyCWCALSSWYOLTGH-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.27
Rot. Bonds4

About methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2454062) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2454062
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Namemethyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2
InChIInChI=1S/C25H35N3O5S/c1-24(2,3)15-10-12-25(13-11-15)22(31)28(23(32)27-25)14-18(29)26-20-19(21(30)33-4)16-8-6-5-7-9-17(16)34-20/h15H,5-14H2,1-4H3,(H,26,29)(H,27,32)
InChIKeyCWCALSSWYOLTGH-UHFFFAOYSA-N
XLogP4.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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
methyl 2-[[2-[(5S)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 38867882
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 38852024
methyl 2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55435604
methyl 2-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8894844
methyl 2-[[2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2453817
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(thiophene-2-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 55505294
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
dimethyl 5-[[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2701763
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
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
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2454062) is methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2.
What is the InChIKey of methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CWCALSSWYOLTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-24(2,3)15-10-12-25(13-11-15)22(31)28(23(32)27-25)14-18(29)26-20-19(21(30)33-4)16-8-6-5-7-9-17(16)34-20/h15H,5-14H2,1-4H3,(H,26,29)(H,27,32).
What are the key properties of methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2454062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).