methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate

C24H31NO5S — CID 44589978

IUPACmethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H31NO5S/c1-16(2)14-20(23(27)28-3)25(17-8-10-24(11-9-17)29-12-13-30-24)22(26)19-15-31-21-7-5-4-6-18(19)21/h4-7,15-17,20H,8-14H2,1-3H3
InChIKeyHHMXWBONPBXHEW-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate

methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate (PubChem CID 44589978) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate
PubChem CID44589978
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C24H31NO5S/c1-16(2)14-20(23(27)28-3)25(17-8-10-24(11-9-17)29-12-13-30-24)22(26)19-15-31-21-7-5-4-6-18(19)21/h4-7,15-17,20H,8-14H2,1-3H3
InChIKeyHHMXWBONPBXHEW-UHFFFAOYSA-N
XLogP4.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate with MolForge

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Related Compounds

Methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
CID 44581482
N-[1-(4-chlorophenyl)-3-methoxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581545
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581546
N-(4-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589704
N-(2-chlorophenethyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589864
N-(2-(4-chlorophenyl)propyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589865
N-benzyl-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589920
N-(2-(4-chlorophenyl)-2-methylpropyl)-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589921
ethyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-3-(4-chlorophenyl)propanoate
CID 44589976
methyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-3-cyclohexylpropanoate
CID 44589977
N-[1-(4-chlorophenyl)-3-hydroxypropan-2-yl]-N-(1,4-dioxaspiro[4.5]decan-8-yl)-1-benzothiophene-3-carboxamide
CID 44581481
ethyl 2-benzoyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-3-carboxylate
CID 15634368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate (CID 44589978) is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate?
The InChIKey is HHMXWBONPBXHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-16(2)14-20(23(27)28-3)25(17-8-10-24(11-9-17)29-12-13-30-24)22(26)19-15-31-21-7-5-4-6-18(19)21/h4-7,15-17,20H,8-14H2,1-3H3.
What are the key properties of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate?
methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate has a molecular weight of 445.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 44589978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).