methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

C21H30N2O5S — CID 7986433

IUPACmethyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(C(=O)OC)CC2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H30N2O5S/c1-4-28-21(26)18-15-6-5-13(2)11-16(15)29-19(18)22-17(24)12-23-9-7-14(8-10-23)20(25)27-3/h13-14H,4-12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyVMNXFKXLMMXKTE-ZDUSSCGKSA-N
MW422.55 g/mol
LogP2.87
Rot. Bonds6

About methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 7986433) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID7986433
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2CCC(C(=O)OC)CC2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H30N2O5S/c1-4-28-21(26)18-15-6-5-13(2)11-16(15)29-19(18)22-17(24)12-23-9-7-14(8-10-23)20(25)27-3/h13-14H,4-12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyVMNXFKXLMMXKTE-ZDUSSCGKSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792073
ethyl 6-methyl-2-[[2-(4-propylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22196941
ethyl 2-[[2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43025810
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986432
ethyl 2-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22197305
methyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6468899
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-6-methyl-2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25498519
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate (CID 7986433) is methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)OC)CC2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is VMNXFKXLMMXKTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-4-28-21(26)18-15-6-5-13(2)11-16(15)29-19(18)22-17(24)12-23-9-7-14(8-10-23)20(25)27-3/h13-14H,4-12H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 7986433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).