dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate

C12H13Cl2NO5S — CID 156517255

IUPACdimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OC
InChIInChI=1S/C12H13Cl2NO5S/c1-19-9(16)4-3-7(12(18)20-2)15-11(17)8-5-6(13)10(14)21-8/h5,7H,3-4H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyYSNHZWDITAPMDV-ZETCQYMHSA-N
MW354.21 g/mol
LogP2.28
Rot. Bonds6

About dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate

dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate (PubChem CID 156517255) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
PubChem CID156517255
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Namedimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OC
InChIInChI=1S/C12H13Cl2NO5S/c1-19-9(16)4-3-7(12(18)20-2)15-11(17)8-5-6(13)10(14)21-8/h5,7H,3-4H2,1-2H3,(H,15,17)/t7-/m0/s1
InChIKeyYSNHZWDITAPMDV-ZETCQYMHSA-N
XLogP2.28
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate (CID 156517255) is dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate is COC(=O)CC[C@H](NC(=O)c1cc(Cl)c(Cl)s1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate?
The InChIKey is YSNHZWDITAPMDV-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-19-9(16)4-3-7(12(18)20-2)15-11(17)8-5-6(13)10(14)21-8/h5,7H,3-4H2,1-2H3,(H,15,17)/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate?
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate has a molecular weight of 354.21 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate is sourced from PubChem (CID 156517255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).