ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate

C12H19N3O3S — CID 103425254

IUPACethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C12H19N3O3S/c1-3-5-6-15-11-7(10(14)16)8(13)9(19-11)12(17)18-4-2/h15H,3-6,13H2,1-2H3,(H2,14,16)
InChIKeySYXPCZIZGZJHSQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.82
Rot. Bonds7

About ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate

ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate (PubChem CID 103425254) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
PubChem CID103425254
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
SMILESCCCCNc1sc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C12H19N3O3S/c1-3-5-6-15-11-7(10(14)16)8(13)9(19-11)12(17)18-4-2/h15H,3-6,13H2,1-2H3,(H2,14,16)
InChIKeySYXPCZIZGZJHSQ-UHFFFAOYSA-N
XLogP1.82
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.82
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

methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
CID 103423073
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
ethyl 4-amino-5-carbamoyl-2-(4-methylpentylamino)thiophene-3-carboxylate
CID 103506996
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
3-amino-5-(2-ethoxyethylamino)-2-N-methylthiophene-2,4-dicarboxamide
CID 103428666
5-acetyl-4-amino-2-[3-(dimethylamino)propylamino]thiophene-3-carboxamide
CID 103426230
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate (CID 103425254) is ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate is CCCCNc1sc(C(=O)OCC)c(N)c1C(N)=O.
What is the InChIKey of ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate?
The InChIKey is SYXPCZIZGZJHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-5-6-15-11-7(10(14)16)8(13)9(19-11)12(17)18-4-2/h15H,3-6,13H2,1-2H3,(H2,14,16).
What are the key properties of ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate?
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate is sourced from PubChem (CID 103425254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).