methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate

C24H24N4O4S — CID 134277741

IUPACmethyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)OC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24N4O4S/c1-3-20(29)27-11-10-24(14-27)12-15(13-24)28-17-7-5-4-6-16(17)25-23(28)26-21(30)18-8-9-19(33-18)22(31)32-2/h3-9,15H,1,10-14H2,2H3,(H,25,26,30)
InChIKeyWPKTWCDIDXHHLT-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.88
Rot. Bonds5

About methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate (PubChem CID 134277741) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
PubChem CID134277741
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Namemethyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate
SMILESC=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)OC)s4)nc4ccccc43)C2)C1
InChIInChI=1S/C24H24N4O4S/c1-3-20(29)27-11-10-24(14-27)12-15(13-24)28-17-7-5-4-6-16(17)25-23(28)26-21(30)18-8-9-19(33-18)22(31)32-2/h3-9,15H,1,10-14H2,2H3,(H,25,26,30)
InChIKeyWPKTWCDIDXHHLT-UHFFFAOYSA-N
XLogP3.88
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate (CID 134277741) is methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate is C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)OC)s4)nc4ccccc43)C2)C1.
What is the InChIKey of methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is WPKTWCDIDXHHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-3-20(29)27-11-10-24(14-27)12-15(13-24)28-17-7-5-4-6-16(17)25-23(28)26-21(30)18-8-9-19(33-18)22(31)32-2/h3-9,15H,1,10-14H2,2H3,(H,25,26,30).
What are the key properties of methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 464.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 134277741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).