propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate

C14H21NO4S2 — CID 3288090

IUPACpropan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1cscc1C(=O)NC(CCSC)C(=O)OC(C)C
InChIInChI=1S/C14H21NO4S2/c1-9(2)19-14(17)11(5-6-20-4)15-13(16)10-7-21-8-12(10)18-3/h7-9,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyVFLUMQYABQAVDI-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.56
Rot. Bonds8

About propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3288090) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID3288090
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namepropan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCOc1cscc1C(=O)NC(CCSC)C(=O)OC(C)C
InChIInChI=1S/C14H21NO4S2/c1-9(2)19-14(17)11(5-6-20-4)15-13(16)10-7-21-8-12(10)18-3/h7-9,11H,5-6H2,1-4H3,(H,15,16)
InChIKeyVFLUMQYABQAVDI-UHFFFAOYSA-N
XLogP2.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982678
propan-2-yl 2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-4-methylsulfanylbutanoate
CID 74224944
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 10864915
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
CID 3855823
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
propan-2-yl (2S)-2-[[hydroxy(methoxy)methyl]amino]-4-methylsulfanylbutanoate
CID 146671813

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate (CID 3288090) is propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate is COc1cscc1C(=O)NC(CCSC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is VFLUMQYABQAVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-9(2)19-14(17)11(5-6-20-4)15-13(16)10-7-21-8-12(10)18-3/h7-9,11H,5-6H2,1-4H3,(H,15,16).
What are the key properties of propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 331.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3288090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).