methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate

C13H22N2O3S — CID 103425198

IUPACmethyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OC)c(N)c1OC(C)C
InChIInChI=1S/C13H22N2O3S/c1-5-6-7-15-12-10(18-8(2)3)9(14)11(19-12)13(16)17-4/h8,15H,5-7,14H2,1-4H3
InChIKeyDLKXIRSFUXILMU-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate

methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate (PubChem CID 103425198) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
PubChem CID103425198
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Namemethyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OC)c(N)c1OC(C)C
InChIInChI=1S/C13H22N2O3S/c1-5-6-7-15-12-10(18-8(2)3)9(14)11(19-12)13(16)17-4/h8,15H,5-7,14H2,1-4H3
InChIKeyDLKXIRSFUXILMU-UHFFFAOYSA-N
XLogP3.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(butylamino)-N-ethyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103425282
3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103420117
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-propan-2-yloxythiophene-2-carboxylate
CID 103506924
methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103505710
3-amino-5-(3-methoxypropylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103427050
3-amino-5-(2-methoxyethylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103423425
methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
3-amino-N-cyclopropyl-4-propan-2-yloxy-5-(propylamino)thiophene-2-carboxamide
CID 103423115
methyl 3-amino-5-(1-methoxypropan-2-ylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425026
1-[3-amino-5-(3-methylbutylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425581
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
3-amino-5-(2-methylpropylamino)-4-propan-2-yloxy-N-propylthiophene-2-carboxamide
CID 103423850

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate (CID 103425198) is methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate is CCCCNc1sc(C(=O)OC)c(N)c1OC(C)C.
What is the InChIKey of methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate?
The InChIKey is DLKXIRSFUXILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-5-6-7-15-12-10(18-8(2)3)9(14)11(19-12)13(16)17-4/h8,15H,5-7,14H2,1-4H3.
What are the key properties of methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate?
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate is sourced from PubChem (CID 103425198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).