3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide

C12H21N3O3S2 — CID 103420091

IUPAC3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(N)=O)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H21N3O3S2/c1-3-4-5-6-7-15-12-10(20(2,17)18)8(13)9(19-12)11(14)16/h15H,3-7,13H2,1-2H3,(H2,14,16)
InChIKeyXXLYEMNSBKLQRF-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.82
Rot. Bonds8

About 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide

3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide (PubChem CID 103420091) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
PubChem CID103420091
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(N)=O)c(N)c1S(C)(=O)=O
InChIInChI=1S/C12H21N3O3S2/c1-3-4-5-6-7-15-12-10(20(2,17)18)8(13)9(19-12)11(14)16/h15H,3-7,13H2,1-2H3,(H2,14,16)
InChIKeyXXLYEMNSBKLQRF-UHFFFAOYSA-N
XLogP1.82
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(butylamino)-4-methylsulfonylthiophene-2-carboxylate
CID 103425238
1-[3-amino-5-(butylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103425192
3-amino-5-(2-ethoxyethylamino)-4-methylsulfonylthiophene-2-carboxamide
CID 103428586
3-amino-4-methylsulfonyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxamide
CID 103506464
3-amino-5-[2-(dimethylamino)propylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 103506984
methyl 3-amino-4-ethylsulfonyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425454
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-5-(hexylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103420117
methyl 3-amino-4-carbamoyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420099
3-amino-5-[(3-methylcyclopentyl)methylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 107416234
3-amino-5-[(4-methylcyclohexyl)amino]-4-methylsulfonylthiophene-2-carboxamide
CID 103426574
1-[3-amino-5-(ethylamino)-4-methylsulfonylthiophen-2-yl]propan-1-one
CID 103424424

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide (CID 103420091) is 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide is CCCCCCNc1sc(C(N)=O)c(N)c1S(C)(=O)=O.
What is the InChIKey of 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide?
The InChIKey is XXLYEMNSBKLQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-3-4-5-6-7-15-12-10(20(2,17)18)8(13)9(19-12)11(14)16/h15H,3-7,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide?
3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(hexylamino)-4-methylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 103420091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).