methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate

C12H16N2O3S — CID 103510086

IUPACmethyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
SMILESC=CCNc1sc(C(=O)CC)c(N)c1C(=O)OC
InChIInChI=1S/C12H16N2O3S/c1-4-6-14-11-8(12(16)17-3)9(13)10(18-11)7(15)5-2/h4,14H,1,5-6,13H2,2-3H3
InChIKeyFSYHIPSIXXNXDD-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate

methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate (PubChem CID 103510086) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
PubChem CID103510086
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Namemethyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate
SMILESC=CCNc1sc(C(=O)CC)c(N)c1C(=O)OC
InChIInChI=1S/C12H16N2O3S/c1-4-6-14-11-8(12(16)17-3)9(13)10(18-11)7(15)5-2/h4,14H,1,5-6,13H2,2-3H3
InChIKeyFSYHIPSIXXNXDD-UHFFFAOYSA-N
XLogP2.31
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.31
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

4-amino-N-methyl-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxamide
CID 103510041
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
methyl 3-amino-4-ethylsulfonyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510120
methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
CID 103424651
methyl 4-amino-5-carbamoyl-2-(3-methylbut-2-enylamino)thiophene-3-carboxylate
CID 106199151
ethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-propanoylthiophene-3-carboxylate
CID 103424394
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
4-amino-2-(ethylamino)-5-propanoylthiophene-3-carboxamide
CID 103424451
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate (CID 103510086) is methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate is C=CCNc1sc(C(=O)CC)c(N)c1C(=O)OC.
What is the InChIKey of methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate?
The InChIKey is FSYHIPSIXXNXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-4-6-14-11-8(12(16)17-3)9(13)10(18-11)7(15)5-2/h4,14H,1,5-6,13H2,2-3H3.
What are the key properties of methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate?
methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate has a molecular weight of 268.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-propanoyl-2-(prop-2-enylamino)thiophene-3-carboxylate is sourced from PubChem (CID 103510086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).