ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate

C13H22N2O3S2 — CID 103506442

IUPACethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCCOC(C)C)c(SC)c1N
InChIInChI=1S/C13H22N2O3S2/c1-5-17-13(16)11-9(14)10(19-4)12(20-11)15-6-7-18-8(2)3/h8,15H,5-7,14H2,1-4H3
InChIKeyPIVZTAKSIUILDG-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.07
Rot. Bonds8

About ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate

ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate (PubChem CID 103506442) has the molecular formula C13H22N2O3S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
PubChem CID103506442
Molecular FormulaC13H22N2O3S2
Molecular Weight318.46 g/mol
Exact Mass318.11
IUPAC Nameethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCCOC(C)C)c(SC)c1N
InChIInChI=1S/C13H22N2O3S2/c1-5-17-13(16)11-9(14)10(19-4)12(20-11)15-6-7-18-8(2)3/h8,15H,5-7,14H2,1-4H3
InChIKeyPIVZTAKSIUILDG-UHFFFAOYSA-N
XLogP3.07
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-5-(3-ethoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103426380
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005
3-amino-5-(2-propan-2-yloxyethylamino)thiophene-2,4-dicarboxamide
CID 103506465
3-amino-5-(3-methylbutylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103425578
1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
3-amino-4-methylsulfonyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506464
ethyl 3-amino-5-[(4-methylpiperazin-1-yl)amino]-4-methylsulfanylthiophene-2-carboxylate
CID 103505852
4-amino-5-(2-methylpropanoyl)-2-(2-propan-2-yloxyethylamino)thiophene-3-carboxamide
CID 103506398
ethyl 3-amino-4-methylsulfanyl-5-(3-propan-2-ylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103506287
methyl 3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophene-2-carboxylate
CID 103507973

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate (CID 103506442) is ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NCCOC(C)C)c(SC)c1N.
What is the InChIKey of ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?
The InChIKey is PIVZTAKSIUILDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S2/c1-5-17-13(16)11-9(14)10(19-4)12(20-11)15-6-7-18-8(2)3/h8,15H,5-7,14H2,1-4H3.
What are the key properties of ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103506442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).