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

C11H15N3O3S — CID 103510123

IUPACethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C11H15N3O3S/c1-3-5-14-10-6(9(13)15)7(12)8(18-10)11(16)17-4-2/h3,14H,1,4-5,12H2,2H3,(H2,13,15)
InChIKeyOKTFCDNDUYJTCS-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.20
Rot. Bonds6

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

ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate (PubChem CID 103510123) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
PubChem CID103510123
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Nameethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OCC)c(N)c1C(N)=O
InChIInChI=1S/C11H15N3O3S/c1-3-5-14-10-6(9(13)15)7(12)8(18-10)11(16)17-4-2/h3,14H,1,4-5,12H2,2H3,(H2,13,15)
InChIKeyOKTFCDNDUYJTCS-UHFFFAOYSA-N
XLogP1.20
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510106
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510120
4-amino-N-methyl-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxamide
CID 103510041
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-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 3-amino-4-carbamoyl-5-[methyl(propyl)amino]thiophene-2-carboxylate
CID 103421318
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate (CID 103510123) is ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate is C=CCNc1sc(C(=O)OCC)c(N)c1C(N)=O.
What is the InChIKey of ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
The InChIKey is OKTFCDNDUYJTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-3-5-14-10-6(9(13)15)7(12)8(18-10)11(16)17-4-2/h3,14H,1,4-5,12H2,2H3,(H2,13,15).
What are the key properties of ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate has a molecular weight of 269.33 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103510123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).