1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

C13H22N2O2S2 — CID 103427005

IUPAC1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCOCCCNc1sc(C(=O)C(C)C)c(N)c1SC
InChIInChI=1S/C13H22N2O2S2/c1-8(2)10(16)11-9(14)12(18-4)13(19-11)15-6-5-7-17-3/h8,15H,5-7,14H2,1-4H3
InChIKeyANFUAELMBGKWNG-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.34
Rot. Bonds8

About 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one

1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (PubChem CID 103427005) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
PubChem CID103427005
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
SMILESCOCCCNc1sc(C(=O)C(C)C)c(N)c1SC
InChIInChI=1S/C13H22N2O2S2/c1-8(2)10(16)11-9(14)12(18-4)13(19-11)15-6-5-7-17-3/h8,15H,5-7,14H2,1-4H3
InChIKeyANFUAELMBGKWNG-UHFFFAOYSA-N
XLogP3.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-5-(3-ethoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103426380
1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103426987
1-[3-amino-4-methylsulfanyl-5-(3,3,3-trifluoropropylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103526322
methyl 3-amino-5-(4-methylpentylamino)-4-methylsulfanylthiophene-2-carboxylate
CID 103507038
1-[3-amino-4-methylsulfanyl-5-(2-pyrazol-1-ylethylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103507965
1-[3-amino-4-methylsulfanyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 106413043
ethyl 3-amino-4-methylsulfanyl-5-(2-propan-2-yloxyethylamino)thiophene-2-carboxylate
CID 103506442
3-amino-5-(3-methylbutylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103425578
3-amino-5-(3-methoxypropylamino)-4-propan-2-yloxythiophene-2-carboxamide
CID 103427050
1-[3-amino-5-(4-methylhexan-2-ylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103508286
3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103420142

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one (CID 103427005) is 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is COCCCNc1sc(C(=O)C(C)C)c(N)c1SC.
What is the InChIKey of 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
The InChIKey is ANFUAELMBGKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-8(2)10(16)11-9(14)12(18-4)13(19-11)15-6-5-7-17-3/h8,15H,5-7,14H2,1-4H3.
What are the key properties of 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one?
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one has a molecular weight of 302.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 103427005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).