ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate

C14H23N3O3S — CID 103506996

IUPACethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCCCC(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C14H23N3O3S/c1-4-20-14(19)9-10(15)11(12(16)18)21-13(9)17-7-5-6-8(2)3/h8,17H,4-7,15H2,1-3H3,(H2,16,18)
InChIKeyAHMPVSMKPUEQQO-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.45
Rot. Bonds8

About ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate

ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate (PubChem CID 103506996) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
PubChem CID103506996
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nameethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NCCCC(C)C)sc(C(N)=O)c1N
InChIInChI=1S/C14H23N3O3S/c1-4-20-14(19)9-10(15)11(12(16)18)21-13(9)17-7-5-6-8(2)3/h8,17H,4-7,15H2,1-3H3,(H2,16,18)
InChIKeyAHMPVSMKPUEQQO-UHFFFAOYSA-N
XLogP2.45
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
CID 103426909
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
ethyl 4-amino-5-carbamoyl-2-(cyclopropylamino)thiophene-3-carboxylate
CID 103423694
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 4-amino-5-carbamoyl-2-[methyl(2-methylpropyl)amino]thiophene-3-carboxylate
CID 103421193
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
3-amino-5-(2-propan-2-yloxyethylamino)thiophene-2,4-dicarboxamide
CID 103506465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate (CID 103506996) is ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NCCCC(C)C)sc(C(N)=O)c1N.
What is the InChIKey of ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate?
The InChIKey is AHMPVSMKPUEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-4-20-14(19)9-10(15)11(12(16)18)21-13(9)17-7-5-6-8(2)3/h8,17H,4-7,15H2,1-3H3,(H2,16,18).
What are the key properties of ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate?
ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103506996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).