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

C27H35NO5S — CID 44589977

IUPACmethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H35NO5S/c1-31-26(30)23(17-19-7-3-2-4-8-19)28(20-11-13-27(14-12-20)32-15-16-33-27)25(29)22-18-34-24-10-6-5-9-21(22)24/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3
InChIKeyVFTYRVUICAXLBU-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.54
Rot. Bonds6

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

methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate (PubChem CID 44589977) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate
PubChem CID44589977
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate
SMILESCOC(=O)C(CC1CCCCC1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H35NO5S/c1-31-26(30)23(17-19-7-3-2-4-8-19)28(20-11-13-27(14-12-20)32-15-16-33-27)25(29)22-18-34-24-10-6-5-9-21(22)24/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3
InChIKeyVFTYRVUICAXLBU-UHFFFAOYSA-N
XLogP5.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate 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)-4-methylpentanoate
CID 44589978
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]-3-cyclohexylpropanoate?
The IUPAC name of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate (CID 44589977) is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate.
What is the SMILES notation for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate?
The canonical SMILES for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate is COC(=O)C(CC1CCCCC1)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]-3-cyclohexylpropanoate?
The InChIKey is VFTYRVUICAXLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-31-26(30)23(17-19-7-3-2-4-8-19)28(20-11-13-27(14-12-20)32-15-16-33-27)25(29)22-18-34-24-10-6-5-9-21(22)24/h5-6,9-10,18-20,23H,2-4,7-8,11-17H2,1H3.
What are the key properties of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate?
methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-cyclohexylpropanoate has a molecular weight of 485.65 g/mol, XLogP of 5.54, 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]-3-cyclohexylpropanoate is sourced from PubChem (CID 44589977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).