methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate

C22H26N2O5S — CID 30118416

IUPACmethyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1
InChIInChI=1S/C22H26N2O5S/c1-28-21(26)15-8-12-23(13-9-15)18(25)14-29-22(27)19-16-6-2-3-7-17(16)30-20(19)24-10-4-5-11-24/h4-5,10-11,15H,2-3,6-9,12-14H2,1H3
InChIKeyGXCBXVBMQRMNFJ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.99
Rot. Bonds5

About methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 30118416) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID30118416
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1
InChIInChI=1S/C22H26N2O5S/c1-28-21(26)15-8-12-23(13-9-15)18(25)14-29-22(27)19-16-6-2-3-7-17(16)30-20(19)24-10-4-5-11-24/h4-5,10-11,15H,2-3,6-9,12-14H2,1H3
InChIKeyGXCBXVBMQRMNFJ-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
methyl 1-[2-(2-acetamido-4,5-dimethylthiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7634585
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
methyl 1-[2-(1-benzothiophene-2-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 7887288
N-[3-(2-methoxyethoxy)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52524860
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940267
methyl 1-[2-(4-acetyl-1H-pyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 9385700
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154742104
methyl 1-[2-(4-cyanobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7716952
(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
methyl 1-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 8012185
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18074113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate (CID 30118416) is methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1.
What is the InChIKey of methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is GXCBXVBMQRMNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-28-21(26)15-8-12-23(13-9-15)18(25)14-29-22(27)19-16-6-2-3-7-17(16)30-20(19)24-10-4-5-11-24/h4-5,10-11,15H,2-3,6-9,12-14H2,1H3.
What are the key properties of methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 30118416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).