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

C28H30ClNO5S — CID 44589976

IUPACethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C28H30ClNO5S/c1-2-33-27(32)24(17-19-7-9-20(29)10-8-19)30(21-11-13-28(14-12-21)34-15-16-35-28)26(31)23-18-36-25-6-4-3-5-22(23)25/h3-10,18,21,24H,2,11-17H2,1H3
InChIKeyUFSPRXVHSTVBSG-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.86
Rot. Bonds7

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

ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 44589976) has the molecular formula C28H30ClNO5S and a molecular weight of 528.07 g/mol. Its IUPAC name is ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID44589976
Molecular FormulaC28H30ClNO5S
Molecular Weight528.07 g/mol
Exact Mass527.15
IUPAC Nameethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C28H30ClNO5S/c1-2-33-27(32)24(17-19-7-9-20(29)10-8-19)30(21-11-13-28(14-12-21)34-15-16-35-28)26(31)23-18-36-25-6-4-3-5-22(23)25/h3-10,18,21,24H,2,11-17H2,1H3
InChIKeyUFSPRXVHSTVBSG-UHFFFAOYSA-N
XLogP5.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-N-(4-chlorophenethyl)-N-(4-hydroxycyclohexyl)benzo[b]thiophene-3-carboxamide
CID 44589669
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
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
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 ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate (CID 44589976) is ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is UFSPRXVHSTVBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5S/c1-2-33-27(32)24(17-19-7-9-20(29)10-8-19)30(21-11-13-28(14-12-21)34-15-16-35-28)26(31)23-18-36-25-6-4-3-5-22(23)25/h3-10,18,21,24H,2,11-17H2,1H3.
What are the key properties of ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate?
ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 528.07 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-benzothiophene-3-carbonyl(1,4-dioxaspiro[4.5]decan-8-yl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 44589976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).