ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate

C17H22N2O4S2 — CID 120931770

IUPACethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C17H22N2O4S2/c1-2-23-15(20)14-11(13-12(25-14)3-8-24-13)9-19-16(21)17(10-18)4-6-22-7-5-17/h3,8H,2,4-7,9-10,18H2,1H3,(H,19,21)
InChIKeyAKQINXRRXYSXDI-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.51
Rot. Bonds6

About ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate

ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate (PubChem CID 120931770) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
PubChem CID120931770
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Nameethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2ccsc2c1CNC(=O)C1(CN)CCOCC1
InChIInChI=1S/C17H22N2O4S2/c1-2-23-15(20)14-11(13-12(25-14)3-8-24-13)9-19-16(21)17(10-18)4-6-22-7-5-17/h3,8H,2,4-7,9-10,18H2,1H3,(H,19,21)
InChIKeyAKQINXRRXYSXDI-UHFFFAOYSA-N
XLogP2.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate 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 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
CID 115439460
4-(aminomethyl)-N-[(5-ethylthiophen-2-yl)methyl]oxane-4-carboxamide
CID 106011910
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120922244
4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
CID 115439740
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884
4-(aminomethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120920598
4-(aminomethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]oxane-4-carboxamide
CID 120942222
ethyl 6-[[(2-chloro-4-nitrobenzoyl)amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 154857541
4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120925200
4-(aminomethyl)-N-(thiophen-3-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120923213

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The IUPAC name of ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate (CID 120931770) is ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate.
What is the SMILES notation for ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The canonical SMILES for ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate is CCOC(=O)c1sc2ccsc2c1CNC(=O)C1(CN)CCOCC1.
What is the InChIKey of ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
The InChIKey is AKQINXRRXYSXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-2-23-15(20)14-11(13-12(25-14)3-8-24-13)9-19-16(21)17(10-18)4-6-22-7-5-17/h3,8H,2,4-7,9-10,18H2,1H3,(H,19,21).
What are the key properties of ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate?
ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate is sourced from PubChem (CID 120931770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).