methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate

C27H37N3O5S — CID 126624067

IUPACmethyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNC(=O)OCc2ccccc2)sc(NC2CCC(N3CC(OC)C3)CC2)c1C
InChIInChI=1S/C27H37N3O5S/c1-18-24(26(31)34-3)23(13-14-28-27(32)35-17-19-7-5-4-6-8-19)36-25(18)29-20-9-11-21(12-10-20)30-15-22(16-30)33-2/h4-8,20-22,29H,9-17H2,1-3H3,(H,28,32)
InChIKeyPFLSLDDKSSZNPT-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.37
Rot. Bonds10

About methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate

methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate (PubChem CID 126624067) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
PubChem CID126624067
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Namemethyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CCNC(=O)OCc2ccccc2)sc(NC2CCC(N3CC(OC)C3)CC2)c1C
InChIInChI=1S/C27H37N3O5S/c1-18-24(26(31)34-3)23(13-14-28-27(32)35-17-19-7-5-4-6-8-19)36-25(18)29-20-9-11-21(12-10-20)30-15-22(16-30)33-2/h4-8,20-22,29H,9-17H2,1-3H3,(H,28,32)
InChIKeyPFLSLDDKSSZNPT-UHFFFAOYSA-N
XLogP4.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate
CID 126624144
benzyl N-(1-cyclopropyl-5-methylpiperidin-3-yl)carbamate
CID 112545058
1-cyclobutyl-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 112545077
methyl 3-[2-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 175662966
benzyl N-[2-(3-phenylmethoxyazetidin-1-yl)ethyl]carbamate
CID 137333145
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
methyl 4-methoxy-2-[(6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-3-carboxylate
CID 123962834
4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate (CID 126624067) is methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate is COC(=O)c1c(CCNC(=O)OCc2ccccc2)sc(NC2CCC(N3CC(OC)C3)CC2)c1C.
What is the InChIKey of methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
The InChIKey is PFLSLDDKSSZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-18-24(26(31)34-3)23(13-14-28-27(32)35-17-19-7-5-4-6-8-19)36-25(18)29-20-9-11-21(12-10-20)30-15-22(16-30)33-2/h4-8,20-22,29H,9-17H2,1-3H3,(H,28,32).
What are the key properties of methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate?
methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]thiophene-3-carboxylate is sourced from PubChem (CID 126624067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).