3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C22H26N2O5S2 — CID 53393812

IUPAC3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1
InChIInChI=1S/C22H26N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25)
InChIKeyPDDGTVRXHQIURJ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.60
Rot. Bonds6

About 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 53393812) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID53393812
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1
InChIInChI=1S/C22H26N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25)
InChIKeyPDDGTVRXHQIURJ-UHFFFAOYSA-N
XLogP4.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Diethyl 2-[(Thiophen-2-Ylacetyl)amino]-4,7-Dihydrothieno[2,3-C]pyridine-3,6(5h)-Dicarboxylate
CID 30515311
2-[[Oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester
CID 870240
diethyl 2-[(phenylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 1047282
Ethyl 2-[[2-(diethylamino)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 1251215
Ethyl 5-[(dimethylamino)carbonyl]-4-methyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate
CID 1313207
Isopropyl 5-[(diethylamino)carbonyl]-4-methyl-2-{[phenyl(phenylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 3318459
4-Methyl-5-(piperidine-1-carbonyl)-2-(2-thiophen-2-yl-acetylamino)-thiophene-3-carboxylic acid methyl ester
CID 652711
Propan-2-yl 4-ethyl-5-methyl-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 868671
Isopropyl 4,5-dimethyl-2-[(2-thienylcarbonyl)amino]-3-thiophenecarboxylate
CID 903545
Ethyl 5-(cyclopentylcarbamoyl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 1094329
5-Cyclohexylcarbamoyl-4-methyl-2-(2-thiophen-2-yl-acetylamino)-thiophene-3-carboxylic acid methyl ester
CID 1131571

Frequently Asked Questions

What is the IUPAC name of 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 53393812) is 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)Cc3cccs3)c2C(=O)OC2CCCC2)C1.
What is the InChIKey of 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is PDDGTVRXHQIURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h5,8,11,14H,2-4,6-7,9-10,12-13H2,1H3,(H,23,25).
What are the key properties of 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-cyclopentyl 6-O-ethyl 2-[(2-thiophen-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 53393812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).