3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide

C13H21N3O3S — CID 103426999

IUPAC3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCCCOC)c(OC)c1N
InChIInChI=1S/C13H21N3O3S/c1-4-6-15-12(17)11-9(14)10(19-3)13(20-11)16-7-5-8-18-2/h4,16H,1,5-8,14H2,2-3H3,(H,15,17)
InChIKeyKXKYLYYWSSOPLD-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.70
Rot. Bonds9

About 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide

3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103426999) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103426999
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCCCOC)c(OC)c1N
InChIInChI=1S/C13H21N3O3S/c1-4-6-15-12(17)11-9(14)10(19-3)13(20-11)16-7-5-8-18-2/h4,16H,1,5-8,14H2,2-3H3,(H,15,17)
InChIKeyKXKYLYYWSSOPLD-UHFFFAOYSA-N
XLogP1.70
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103425603
3-amino-5-(cyclopropylmethylamino)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424588
3-amino-5-(2,2-difluoroethylamino)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103505711
3-amino-4-methoxy-5-(prop-2-enylamino)-N-propylthiophene-2-carboxamide
CID 103510135
3-amino-4-methoxy-5-[2-methoxyethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103417708
3-amino-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103426968
methyl 3-amino-4-methoxy-5-(2-methoxyethylamino)thiophene-2-carboxylate
CID 103423455
3-amino-5-(3-methoxypropylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103427050
3-amino-4-methoxy-5-[methyl(propyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103421284
3-amino-5-(cyclopropylmethylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424670
3-amino-N-ethyl-4-methoxy-5-(2-methylsulfonylethylamino)thiophene-2-carboxamide
CID 103432214
3-amino-4-methoxy-5-(2-methylsulfonylethylamino)-N-propylthiophene-2-carboxamide
CID 103432325

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide (CID 103426999) is 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(NCCCOC)c(OC)c1N.
What is the InChIKey of 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is KXKYLYYWSSOPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-6-15-12(17)11-9(14)10(19-3)13(20-11)16-7-5-8-18-2/h4,16H,1,5-8,14H2,2-3H3,(H,15,17).
What are the key properties of 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide?
3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methoxy-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103426999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).