ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride

C17H23ClN2O4S2 — CID 120792633

IUPACethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)C(N)C1CCOCC1.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-2-23-17(21)15-11(14-12(25-15)5-8-24-14)9-19-16(20)13(18)10-3-6-22-7-4-10;/h5,8,10,13H,2-4,6-7,9,18H2,1H3,(H,19,20);1H
InChIKeyBLIRFQLUTZYGRE-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.93
Rot. Bonds6

About ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride

ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride (PubChem CID 120792633) has the molecular formula C17H23ClN2O4S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride
PubChem CID120792633
Molecular FormulaC17H23ClN2O4S2
Molecular Weight418.97 g/mol
Exact Mass418.08
IUPAC Nameethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)C(N)C1CCOCC1.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-2-23-17(21)15-11(14-12(25-15)5-8-24-14)9-19-16(20)13(18)10-3-6-22-7-4-10;/h5,8,10,13H,2-4,6-7,9,18H2,1H3,(H,19,20);1H
InChIKeyBLIRFQLUTZYGRE-UHFFFAOYSA-N
XLogP2.93
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 6-[[[(3R)-oxolane-3-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 95318798
ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 120931770
ethyl 6-[[[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 120792632
2-amino-N-[(5-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120786149
2-amino-2-(oxan-4-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 120786765
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate;hydrochloride
CID 120786113
ethyl 5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 120786114
2-amino-N-benzyl-2-(oxan-4-yl)acetamide
CID 120782611
2-amino-N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787921
ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 154857541
2-amino-N-[(2-bromo-5-methoxyphenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120788733
2-amino-2-(oxan-4-yl)-N-propylacetamide
CID 120783160

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride (CID 120792633) is ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride is CCOC(=O)c1sc2ccsc2c1CNC(=O)C(N)C1CCOCC1.Cl.
What is the InChIKey of ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride?
The InChIKey is BLIRFQLUTZYGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2.ClH/c1-2-23-17(21)15-11(14-12(25-15)5-8-24-14)9-19-16(20)13(18)10-3-6-22-7-4-10;/h5,8,10,13H,2-4,6-7,9,18H2,1H3,(H,19,20);1H.
What are the key properties of ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride?
ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate;hydrochloride is sourced from PubChem (CID 120792633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).