methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate

C12H17NO3S2 — CID 43409254

IUPACmethyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCCCSCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO3S2/c1-3-4-6-17-8-10(14)13-9-5-7-18-11(9)12(15)16-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyVTYYEQFNWMNDCA-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.01
Rot. Bonds7

About methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate

methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate (PubChem CID 43409254) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
PubChem CID43409254
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Namemethyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate
SMILESCCCCSCC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO3S2/c1-3-4-6-17-8-10(14)13-9-5-7-18-11(9)12(15)16-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,14)
InChIKeyVTYYEQFNWMNDCA-UHFFFAOYSA-N
XLogP3.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(2,3-dihydroxypropylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 79682764
(2R)-2-amino-3-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141784
methyl 3-[[2-(propylamino)acetyl]amino]thiophene-2-carboxylate
CID 60703502
methyl 3-[[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 103706057
methyl 3-[[2-(1-hydroxypropan-2-ylsulfanyl)acetyl]amino]thiophene-2-carboxylate
CID 113244571
methyl 3-[[2-(4-aminophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 25116305
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-(propylcarbamothioylamino)thiophene-2-carboxylate
CID 19655448
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
CID 114875732
methyl 3-[[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 11837292

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate (CID 43409254) is methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate is CCCCSCC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate?
The InChIKey is VTYYEQFNWMNDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-3-4-6-17-8-10(14)13-9-5-7-18-11(9)12(15)16-2/h5,7H,3-4,6,8H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate?
methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-butylsulfanylacetyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 43409254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).