methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate

C14H23N3O2S — CID 103426194

IUPACmethyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCN(C)C)c(C2CC2)c1N
InChIInChI=1S/C14H23N3O2S/c1-17(2)8-4-7-16-13-10(9-5-6-9)11(15)12(20-13)14(18)19-3/h9,16H,4-8,15H2,1-3H3
InChIKeyGBAFDQVAHMJLDY-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.36
Rot. Bonds7

About methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate

methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate (PubChem CID 103426194) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
PubChem CID103426194
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NCCCN(C)C)c(C2CC2)c1N
InChIInChI=1S/C14H23N3O2S/c1-17(2)8-4-7-16-13-10(9-5-6-9)11(15)12(20-13)14(18)19-3/h9,16H,4-8,15H2,1-3H3
InChIKeyGBAFDQVAHMJLDY-UHFFFAOYSA-N
XLogP2.36
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.36
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

methyl 3-amino-4-cyclopropyl-5-(hexylamino)thiophene-2-carboxylate
CID 103420077
ethyl 3-amino-4-cyclopropyl-5-(pentylamino)thiophene-2-carboxylate
CID 103425371
1-[3-amino-4-cyclopropyl-5-(2-methoxyethylamino)thiophen-2-yl]propan-1-one
CID 103423349
3-amino-4-cyclopropyl-5-[2-(diethylamino)ethylamino]thiophene-2-carboxamide
CID 103424766
[3-amino-4-cyclopropyl-5-(hexylamino)thiophen-2-yl]-cyclopropylmethanone
CID 103420087
ethyl 3-amino-4-cyclopropyl-5-[2-(dimethylamino)propylamino]thiophene-2-carboxylate
CID 103506893
methyl 3-amino-4-cyclopropyl-5-[2-(1,2,4-oxadiazol-3-yl)ethylamino]thiophene-2-carboxylate
CID 106413091
methyl 3-amino-4-carbamoyl-5-[2-(dimethylamino)ethylamino]thiophene-2-carboxylate
CID 103424350
methyl 4-amino-5-(cyclopropanecarbonyl)-2-[2-(dimethylamino)ethylamino]thiophene-3-carboxylate
CID 103424345
3-amino-4-cyano-N-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxamide
CID 103426161
3-amino-4-cyclopropyl-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505983
1-[3-amino-4-cyclopropyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]propan-1-one
CID 103505948

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate (CID 103426194) is methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate is COC(=O)c1sc(NCCCN(C)C)c(C2CC2)c1N.
What is the InChIKey of methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate?
The InChIKey is GBAFDQVAHMJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-17(2)8-4-7-16-13-10(9-5-6-9)11(15)12(20-13)14(18)19-3/h9,16H,4-8,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate?
methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyclopropyl-5-[3-(dimethylamino)propylamino]thiophene-2-carboxylate is sourced from PubChem (CID 103426194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).