methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate

C13H20N2O3S — CID 103425363

IUPACmethyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
SMILESCCCCCNc1sc(C(C)=O)c(N)c1C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-15-12-9(13(17)18-3)10(14)11(19-12)8(2)16/h15H,4-7,14H2,1-3H3
InChIKeyRXZBYRBFAPURPO-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.92
Rot. Bonds7

About methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate (PubChem CID 103425363) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
PubChem CID103425363
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
SMILESCCCCCNc1sc(C(C)=O)c(N)c1C(=O)OC
InChIInChI=1S/C13H20N2O3S/c1-4-5-6-7-15-12-9(13(17)18-3)10(14)11(19-12)8(2)16/h15H,4-7,14H2,1-3H3
InChIKeyRXZBYRBFAPURPO-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.92
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

methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
5-acetyl-4-amino-2-(3-methoxypropylamino)-N-methylthiophene-3-carboxamide
CID 103427047
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
methyl 5-acetyl-4-amino-2-[butyl(methyl)amino]thiophene-3-carboxylate
CID 103420356
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674
ethyl 5-acetyl-4-amino-2-(2-methylprop-2-enylamino)thiophene-3-carboxylate
CID 103507347

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate (CID 103425363) is methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate is CCCCCNc1sc(C(C)=O)c(N)c1C(=O)OC.
What is the InChIKey of methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate?
The InChIKey is RXZBYRBFAPURPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-5-6-7-15-12-9(13(17)18-3)10(14)11(19-12)8(2)16/h15H,4-7,14H2,1-3H3.
What are the key properties of methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103425363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).