3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide

C13H19N3O3S2 — CID 103525965

IUPAC3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NC2CCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)10-9(14)11(21(2,18)19)13(20-10)16-8-5-4-6-8/h3,8,16H,1,4-7,14H2,2H3,(H,15,17)
InChIKeyVPLPGWHKIRXHHV-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.61
Rot. Bonds6

About 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103525965) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103525965
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NC2CCC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)10-9(14)11(21(2,18)19)13(20-10)16-8-5-4-6-8/h3,8,16H,1,4-7,14H2,2H3,(H,15,17)
InChIKeyVPLPGWHKIRXHHV-UHFFFAOYSA-N
XLogP1.61
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(cyclohexylamino)-4-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103423047
3-amino-5-(cyclopropylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103423732
3-amino-5-[(4-methylcyclohexyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103426574
1-[3-amino-4-methylsulfonyl-5-(piperidin-4-ylamino)thiophen-2-yl]propan-1-one
CID 103525531
3-amino-4-cyclopropyl-5-(propan-2-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103423277
3-amino-4-ethylsulfonyl-5-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103526630
3-amino-5-(cyclopropylmethylamino)-4-methoxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424588
3-amino-5-(1-cyclopropylethylamino)-2-N-prop-2-enylthiophene-2,4-dicarboxamide
CID 103427603
methyl 4-amino-2-(cyclopropylmethylamino)-5-(prop-2-enylcarbamoyl)thiophene-3-carboxylate
CID 103424651
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-5-(cyclopentylamino)-4-methylsulfonylthiophene-2-carbonitrile
CID 103423960
3-amino-5-(cyclopropylmethylamino)-4-propan-2-yloxy-N-prop-2-enylthiophene-2-carboxamide
CID 103424670

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide (CID 103525965) is 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(NC2CCC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is VPLPGWHKIRXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-3-7-15-12(17)10-9(14)11(21(2,18)19)13(20-10)16-8-5-4-6-8/h3,8,16H,1,4-7,14H2,2H3,(H,15,17).
What are the key properties of 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(cyclobutylamino)-4-methylsulfonyl-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103525965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).