ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate

C12H20N2O2S — CID 103424115

IUPACethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(CC)CC)cc1N
InChIInChI=1S/C12H20N2O2S/c1-4-8(5-2)14-10-7-9(13)11(17-10)12(15)16-6-3/h7-8,14H,4-6,13H2,1-3H3
InChIKeyQSHUAONMKMRSLT-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.11
Rot. Bonds6

About ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate

ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate (PubChem CID 103424115) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate
PubChem CID103424115
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(CC)CC)cc1N
InChIInChI=1S/C12H20N2O2S/c1-4-8(5-2)14-10-7-9(13)11(17-10)12(15)16-6-3/h7-8,14H,4-6,13H2,1-3H3
InChIKeyQSHUAONMKMRSLT-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(pentan-3-ylamino)thiophene-2-carboxamide
CID 103424063
3-amino-N-methyl-5-(pentan-3-ylamino)thiophene-2-carboxamide
CID 103424129
ethyl 3-amino-5-(propylamino)thiophene-2-carboxylate
CID 103423163
3-amino-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxamide
CID 103508211
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103424021
ethyl 3-amino-5-[(4-methylcyclohexyl)amino]thiophene-2-carboxylate
CID 103426599
1-[3-amino-5-(2-methylpentan-3-ylamino)thiophen-2-yl]ethanone
CID 103508445
ethyl 3-amino-5-[3-(diethylamino)propylamino]thiophene-2-carboxylate
CID 103425959
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
ethyl 3-amino-5-[2-(4-fluorophenyl)ethylamino]thiophene-2-carboxylate
CID 103425003
ethane;ethyl 3-amino-5-tert-butylthiophene-2-carboxylate
CID 144715507

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate (CID 103424115) is ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(CC)CC)cc1N.
What is the InChIKey of ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate?
The InChIKey is QSHUAONMKMRSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-8(5-2)14-10-7-9(13)11(17-10)12(15)16-6-3/h7-8,14H,4-6,13H2,1-3H3.
What are the key properties of ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate?
ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(pentan-3-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).