3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide

C13H20N4O2S — CID 103423539

IUPAC3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
SMILESC=CCNC(=O)c1sc(NC(C)CC)c(C(N)=O)c1N
InChIInChI=1S/C13H20N4O2S/c1-4-6-16-12(19)10-9(14)8(11(15)18)13(20-10)17-7(3)5-2/h4,7,17H,1,5-6,14H2,2-3H3,(H2,15,18)(H,16,19)
InChIKeyNDWLXPQAQYNQII-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.56
Rot. Bonds7

About 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide

3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide (PubChem CID 103423539) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
PubChem CID103423539
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
SMILESC=CCNC(=O)c1sc(NC(C)CC)c(C(N)=O)c1N
InChIInChI=1S/C13H20N4O2S/c1-4-6-16-12(19)10-9(14)8(11(15)18)13(20-10)17-7(3)5-2/h4,7,17H,1,5-6,14H2,2-3H3,(H2,15,18)(H,16,19)
InChIKeyNDWLXPQAQYNQII-UHFFFAOYSA-N
XLogP1.56
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(butan-2-ylamino)-4-N-methyl-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103423511
3-amino-5-(1-cyclopropylethylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103427603
3-amino-4-N-methyl-5-(propan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103423232
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556
3-amino-4-cyano-5-(2-methylpentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103508477
3-amino-4-cyclopropyl-5-(propan-2-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103423277
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 3-amino-4-carbamoyl-5-(prop-2-enylamino)thiophene-2-carboxylate
CID 103510123
methyl 3-amino-4-carbamoyl-5-(1-methoxypropan-2-ylamino)thiophene-2-carboxylate
CID 103425075
3-amino-5-(butan-2-ylamino)-N-ethyl-4-ethylsulfonylthiophene-2-carboxamide
CID 103423529
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103424021
3-amino-5-(butan-2-ylamino)-N-ethyl-4-methylsulfonylthiophene-2-carboxamide
CID 103423583

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide (CID 103423539) is 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide is C=CCNC(=O)c1sc(NC(C)CC)c(C(N)=O)c1N.
What is the InChIKey of 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide?
The InChIKey is NDWLXPQAQYNQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-4-6-16-12(19)10-9(14)8(11(15)18)13(20-10)17-7(3)5-2/h4,7,17H,1,5-6,14H2,2-3H3,(H2,15,18)(H,16,19).
What are the key properties of 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide?
3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide has a molecular weight of 296.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(butan-2-ylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide is sourced from PubChem (CID 103423539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).