ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate

C14H20N2O4S — CID 115439460

IUPACethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-2-20-12(17)10-3-8-21-11(10)16-13(18)14(9-15)4-6-19-7-5-14/h3,8H,2,4-7,9,15H2,1H3,(H,16,18)
InChIKeyHTPUXFBGXQRMJX-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate

ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 115439460) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID115439460
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)C1(CN)CCOCC1
InChIInChI=1S/C14H20N2O4S/c1-2-20-12(17)10-3-8-21-11(10)16-13(18)14(9-15)4-6-19-7-5-14/h3,8H,2,4-7,9,15H2,1H3,(H,16,18)
InChIKeyHTPUXFBGXQRMJX-UHFFFAOYSA-N
XLogP1.62
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]thiophene-3-carboxamide
CID 115435197
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]thiophene-3-carboxamide
CID 115437776
ethyl 6-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]thieno[3,2-b]thiophene-5-carboxylate
CID 120931770
ethyl 2-(7-aminoheptanoylamino)thiophene-3-carboxylate
CID 61259292
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 120925521
ethyl 2-(2-hydroxyethoxycarbonylamino)thiophene-3-carboxylate
CID 79345757
ethyl 2-(3-chloropropanoylamino)thiophene-3-carboxylate
CID 43236535
4-(aminomethyl)-N-thiophen-3-yloxane-4-carboxamide;hydrochloride
CID 120933240
ethyl 2-[[2-(propylamino)acetyl]amino]thiophene-3-carboxylate
CID 60703501
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
ethyl 2-[(4-aminooxane-4-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 115294920
4-(aminomethyl)-N-(4-methoxy-2-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120922268

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate (CID 115439460) is ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)C1(CN)CCOCC1.
What is the InChIKey of ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is HTPUXFBGXQRMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-12(17)10-3-8-21-11(10)16-13(18)14(9-15)4-6-19-7-5-14/h3,8H,2,4-7,9,15H2,1H3,(H,16,18).
What are the key properties of ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate?
ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(aminomethyl)oxane-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 115439460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).