methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate

C20H21NO3S3 — CID 46946107

IUPACmethyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2cccs2)sc1-c1cccs1
InChIInChI=1S/C20H21NO3S3/c1-12(2)10-14(20(23)24-3)21-19(22)13-11-17(15-6-4-8-25-15)27-18(13)16-7-5-9-26-16/h4-9,11-12,14H,10H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZWOGZLAIXKMJJE-AWEZNQCLSA-N
MW419.59 g/mol
LogP5.52
Rot. Bonds7

About methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate (PubChem CID 46946107) has the molecular formula C20H21NO3S3 and a molecular weight of 419.59 g/mol. Its IUPAC name is methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate
PubChem CID46946107
Molecular FormulaC20H21NO3S3
Molecular Weight419.59 g/mol
Exact Mass419.07
IUPAC Namemethyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2cccs2)sc1-c1cccs1
InChIInChI=1S/C20H21NO3S3/c1-12(2)10-14(20(23)24-3)21-19(22)13-11-17(15-6-4-8-25-15)27-18(13)16-7-5-9-26-16/h4-9,11-12,14H,10H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyZWOGZLAIXKMJJE-AWEZNQCLSA-N
XLogP5.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate (CID 46946107) is methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2cccs2)sc1-c1cccs1.
What is the InChIKey of methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate?
The InChIKey is ZWOGZLAIXKMJJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO3S3/c1-12(2)10-14(20(23)24-3)21-19(22)13-11-17(15-6-4-8-25-15)27-18(13)16-7-5-9-26-16/h4-9,11-12,14H,10H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate has a molecular weight of 419.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,5-dithiophen-2-ylthiophene-3-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 46946107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).