methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate

C15H26N2O2S2 — CID 106029271

IUPACmethyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate
SMILESCCCCC(CCC)Nc1sc(C(=O)OC)c(N)c1SC
InChIInChI=1S/C15H26N2O2S2/c1-5-7-9-10(8-6-2)17-14-12(20-4)11(16)13(21-14)15(18)19-3/h10,17H,5-9,16H2,1-4H3
InChIKeyZGQIVQIFWAJLMX-UHFFFAOYSA-N
MW330.52 g/mol
LogP4.61
Rot. Bonds9

About methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate

methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate (PubChem CID 106029271) has the molecular formula C15H26N2O2S2 and a molecular weight of 330.52 g/mol. Its IUPAC name is methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate
PubChem CID106029271
Molecular FormulaC15H26N2O2S2
Molecular Weight330.52 g/mol
Exact Mass330.14
IUPAC Namemethyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate
SMILESCCCCC(CCC)Nc1sc(C(=O)OC)c(N)c1SC
InChIInChI=1S/C15H26N2O2S2/c1-5-7-9-10(8-6-2)17-14-12(20-4)11(16)13(21-14)15(18)19-3/h10,17H,5-9,16H2,1-4H3
InChIKeyZGQIVQIFWAJLMX-UHFFFAOYSA-N
XLogP4.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate (CID 106029271) is methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate is CCCCC(CCC)Nc1sc(C(=O)OC)c(N)c1SC.
What is the InChIKey of methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate?
The InChIKey is ZGQIVQIFWAJLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-5-7-9-10(8-6-2)17-14-12(20-4)11(16)13(21-14)15(18)19-3/h10,17H,5-9,16H2,1-4H3.
What are the key properties of methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate?
methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate has a molecular weight of 330.52 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methylsulfanyl-5-(octan-4-ylamino)thiophene-2-carboxylate is sourced from PubChem (CID 106029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).