ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

C21H31N3O3S — CID 95064991

IUPACethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)NCC[C@@H](C)N1CCCCCC1
InChIInChI=1S/C21H31N3O3S/c1-3-27-21(26)18-14-17-9-13-28-20(17)24(18)15-19(25)22-10-8-16(2)23-11-6-4-5-7-12-23/h9,13-14,16H,3-8,10-12,15H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyYALMCQDXGHOFNM-MRXNPFEDSA-N
MW405.56 g/mol
LogP3.65
Rot. Bonds8

About ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 95064991) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID95064991
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Nameethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2ccsc2n1CC(=O)NCC[C@@H](C)N1CCCCCC1
InChIInChI=1S/C21H31N3O3S/c1-3-27-21(26)18-14-17-9-13-28-20(17)24(18)15-19(25)22-10-8-16(2)23-11-6-4-5-7-12-23/h9,13-14,16H,3-8,10-12,15H2,1-2H3,(H,22,25)/t16-/m1/s1
InChIKeyYALMCQDXGHOFNM-MRXNPFEDSA-N
XLogP3.65
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[2-(cyclopropylamino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032969
ethyl 6-[2-[(2-methyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53056603
ethyl 6-ethylthieno[2,3-b]pyrrole-5-carboxylate
CID 118918143
ethyl 6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032978
ethyl 6-[2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53032888
ethyl 6-[2-(3-chloroanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024486
ethyl 6-methylthieno[2,3-b]pyrrole-5-carboxylate
CID 118913719
ethyl 6-[2-(2-benzoylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53056601
methyl 6-[2-oxo-2-(3-phenylpropylamino)ethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024504
ethyl 6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6487721
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438890
methyl 6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 53024505

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 95064991) is ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2ccsc2n1CC(=O)NCC[C@@H](C)N1CCCCCC1.
What is the InChIKey of ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is YALMCQDXGHOFNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-3-27-21(26)18-14-17-9-13-28-20(17)24(18)15-19(25)22-10-8-16(2)23-11-6-4-5-7-12-23/h9,13-14,16H,3-8,10-12,15H2,1-2H3,(H,22,25)/t16-/m1/s1.
What are the key properties of ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 405.56 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[[(3R)-3-(azepan-1-yl)butyl]amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 95064991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).