2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid

C9H7Cl2NO5S — CID 114020996

IUPAC2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C9H7Cl2NO5S/c10-5-1-3(7(11)18-5)8(15)12-4(9(16)17)2-6(13)14/h1,4H,2H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyYCPFLLPBGWEDCE-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.71
Rot. Bonds5

About 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid

2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid (PubChem CID 114020996) has the molecular formula C9H7Cl2NO5S and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
PubChem CID114020996
Molecular FormulaC9H7Cl2NO5S
Molecular Weight312.13 g/mol
Exact Mass310.94
IUPAC Name2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C9H7Cl2NO5S/c10-5-1-3(7(11)18-5)8(15)12-4(9(16)17)2-6(13)14/h1,4H,2H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyYCPFLLPBGWEDCE-UHFFFAOYSA-N
XLogP1.71
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 103628563
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 114021714
2,5-dichloro-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 17409200
(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 106702681
N-(1-bromobutan-2-yl)-2,5-dichlorothiophene-3-carboxamide
CID 107966093
4-[(2,5-dichlorothiophene-3-carbonyl)amino]-5-phenylpentanoic acid
CID 120547272
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-2,5-dichlorothiophene-3-carboxamide
CID 107965162
2-[(2,3,4,5-tetrafluorobenzoyl)amino]butanedioic acid
CID 78910205
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]propanoate
CID 47069930
2,5-dichloro-N-(1-chloro-4-methylpentan-3-yl)thiophene-3-carboxamide
CID 106354736
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid?
The IUPAC name of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid (CID 114020996) is 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid.
What is the SMILES notation for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid?
The canonical SMILES for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid is O=C(O)CC(NC(=O)c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid?
The InChIKey is YCPFLLPBGWEDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO5S/c10-5-1-3(7(11)18-5)8(15)12-4(9(16)17)2-6(13)14/h1,4H,2H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid?
2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid has a molecular weight of 312.13 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorothiophene-3-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 114020996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).