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

C27H28ClNO5S — CID 44581482

IUPACmethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H28ClNO5S/c1-32-26(31)23(16-18-6-8-19(28)9-7-18)29(20-10-12-27(13-11-20)33-14-15-34-27)25(30)22-17-35-24-5-3-2-4-21(22)24/h2-9,17,20,23H,10-16H2,1H3
InChIKeyKIAVXLCRALURJT-UHFFFAOYSA-N
MW514.04 g/mol
LogP5.47
Rot. Bonds6

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

methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 44581482) has the molecular formula C27H28ClNO5S and a molecular weight of 514.04 g/mol. Its IUPAC name is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID44581482
Molecular FormulaC27H28ClNO5S
Molecular Weight514.04 g/mol
Exact Mass513.14
IUPAC Namemethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C27H28ClNO5S/c1-32-26(31)23(16-18-6-8-19(28)9-7-18)29(20-10-12-27(13-11-20)33-14-15-34-27)25(30)22-17-35-24-5-3-2-4-21(22)24/h2-9,17,20,23H,10-16H2,1H3
InChIKeyKIAVXLCRALURJT-UHFFFAOYSA-N
XLogP5.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 55.47
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-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

cis-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589669
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
cis-N-(4-chlorophenethyl)-N-(1-oxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamide
CID 44589743
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
methyl 2-(N-(1,4-dioxaspiro[4.5]decan-8-yl)benzo[b]thiophene-3-carboxamido)-4-methylpentanoate
CID 44589978

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-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate (CID 44581482) is methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)C(Cc1ccc(Cl)cc1)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-(4-chlorophenyl)propanoate?
The InChIKey is KIAVXLCRALURJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5S/c1-32-26(31)23(16-18-6-8-19(28)9-7-18)29(20-10-12-27(13-11-20)33-14-15-34-27)25(30)22-17-35-24-5-3-2-4-21(22)24/h2-9,17,20,23H,10-16H2,1H3.
What are the key properties of methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
methyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 514.04 g/mol, XLogP of 5.47, 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-(4-chlorophenyl)propanoate is sourced from PubChem (CID 44581482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).