methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate

C12H17NO3S — CID 114875732

IUPACmethyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
SMILESCCC(C)CC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO3S/c1-4-8(2)7-10(14)13-9-5-6-17-11(9)12(15)16-3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyTUVDOGKMEFAPAR-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate

methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate (PubChem CID 114875732) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
PubChem CID114875732
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate
SMILESCCC(C)CC(=O)Nc1ccsc1C(=O)OC
InChIInChI=1S/C12H17NO3S/c1-4-8(2)7-10(14)13-9-5-6-17-11(9)12(15)16-3/h5-6,8H,4,7H2,1-3H3,(H,13,14)
InChIKeyTUVDOGKMEFAPAR-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3,3-diphenylpropanoylamino)thiophene-2-carboxylate
CID 3421520
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[[(2S)-2-aminobutanoyl]amino]thiophene-2-carboxylate
CID 79023231
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
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-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-(2-methylhexanoylamino)thiophene-2-carboxylate
CID 114246788
methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
methyl 3-[[(2S)-2-phenylbutanoyl]amino]thiophene-2-carboxylate
CID 896080

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate (CID 114875732) is methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate is CCC(C)CC(=O)Nc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate?
The InChIKey is TUVDOGKMEFAPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-4-8(2)7-10(14)13-9-5-6-17-11(9)12(15)16-3/h5-6,8H,4,7H2,1-3H3,(H,13,14).
What are the key properties of methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate?
methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylpentanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 114875732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).