methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate

C27H35NO6S — CID 126624144

IUPACmethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C27H35NO6S/c1-18(21-9-12-27(13-10-21)33-15-16-34-27)24-19(2)23(25(29)31-3)22(35-24)11-14-28-26(30)32-17-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,28,30)/t18-/m1/s1
InChIKeyQABWLRJKURADQO-GOSISDBHSA-N
MW501.65 g/mol
LogP5.35
Rot. Bonds8

About methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate

methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate (PubChem CID 126624144) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
PubChem CID126624144
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Namemethyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C
InChIInChI=1S/C27H35NO6S/c1-18(21-9-12-27(13-10-21)33-15-16-34-27)24-19(2)23(25(29)31-3)22(35-24)11-14-28-26(30)32-17-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,28,30)/t18-/m1/s1
InChIKeyQABWLRJKURADQO-GOSISDBHSA-N
XLogP5.35
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate 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

methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[3-(phenylmethoxycarbonylamino)prop-1-ynyl]thiophene-3-carboxylate
CID 126623926
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
CID 126624067
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
methyl 1-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156561596
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate (CID 126624144) is methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate is COC(=O)c1c(CCNC(=O)OCc2ccccc2)sc([C@H](C)C2CCC3(CC2)OCCO3)c1C.
What is the InChIKey of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The InChIKey is QABWLRJKURADQO-GOSISDBHSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-18(21-9-12-27(13-10-21)33-15-16-34-27)24-19(2)23(25(29)31-3)22(35-24)11-14-28-26(30)32-17-20-7-5-4-6-8-20/h4-8,18,21H,9-17H2,1-3H3,(H,28,30)/t18-/m1/s1.
What are the key properties of methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate is sourced from PubChem (CID 126624144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).