3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide

C13H21N3OS — CID 103424021

IUPAC3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NC(CC)CC)cc1N
InChIInChI=1S/C13H21N3OS/c1-4-7-15-13(17)12-10(14)8-11(18-12)16-9(5-2)6-3/h4,8-9,16H,1,5-7,14H2,2-3H3,(H,15,17)
InChIKeyUERDASPTZOYABO-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.85
Rot. Bonds7

About 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103424021) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103424021
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NC(CC)CC)cc1N
InChIInChI=1S/C13H21N3OS/c1-4-7-15-13(17)12-10(14)8-11(18-12)16-9(5-2)6-3/h4,8-9,16H,1,5-7,14H2,2-3H3,(H,15,17)
InChIKeyUERDASPTZOYABO-UHFFFAOYSA-N
XLogP2.85
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide (CID 103424021) is 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(NC(CC)CC)cc1N.
What is the InChIKey of 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is UERDASPTZOYABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-4-7-15-13(17)12-10(14)8-11(18-12)16-9(5-2)6-3/h4,8-9,16H,1,5-7,14H2,2-3H3,(H,15,17).
What are the key properties of 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103424021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).