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

C13H20N2O3S — CID 103510106

IUPACethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OCC)c(N)c1OC(C)C
InChIInChI=1S/C13H20N2O3S/c1-5-7-15-12-10(18-8(3)4)9(14)11(19-12)13(16)17-6-2/h5,8,15H,1,6-7,14H2,2-4H3
InChIKeyFRZQPSSKFHCBDG-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.89
Rot. Bonds7

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

ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate (PubChem CID 103510106) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate
PubChem CID103510106
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nameethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate
SMILESC=CCNc1sc(C(=O)OCC)c(N)c1OC(C)C
InChIInChI=1S/C13H20N2O3S/c1-5-7-15-12-10(18-8(3)4)9(14)11(19-12)13(16)17-6-2/h5,8,15H,1,6-7,14H2,2-4H3
InChIKeyFRZQPSSKFHCBDG-UHFFFAOYSA-N
XLogP2.89
TPSA73.58 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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-cyclopropyl-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxamide
CID 103510092
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
3-amino-5-(cyclopropylmethylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424670
3-amino-5-(cyclopropylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103423732
methyl 3-amino-5-[2-(dimethylamino)propylamino]-4-propan-2-yloxythiophene-2-carboxylate
CID 103506924
methyl 3-amino-5-(butylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103425198
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510120
3-amino-4-methoxy-5-(prop-2-enylamino)-N-propylthiophene-2-carboxamide
CID 103510135
methyl 3-amino-5-(2,2-difluoroethylamino)-4-propan-2-yloxythiophene-2-carboxylate
CID 103505710
3-amino-5-ethylsulfanyl-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103417496
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
CID 103510086
1-[3-amino-5-(3-methylbutylamino)-4-propan-2-yloxythiophen-2-yl]ethanone
CID 103425581

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate (CID 103510106) is ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate is C=CCNc1sc(C(=O)OCC)c(N)c1OC(C)C.
What is the InChIKey of ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate?
The InChIKey is FRZQPSSKFHCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-7-15-12-10(18-8(3)4)9(14)11(19-12)13(16)17-6-2/h5,8,15H,1,6-7,14H2,2-4H3.
What are the key properties of ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate?
ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-propan-2-yloxy-5-(prop-2-enylamino)thiophene-2-carboxylate is sourced from PubChem (CID 103510106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).