[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate

C12H9Cl2NO3S2 — CID 171379624

IUPAC[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate
SMILES[2H]C([2H])(NC(=O)c1ccc(Cl)s1)C([2H])([2H])OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H9Cl2NO3S2/c13-9-3-1-7(19-9)11(16)15-5-6-18-12(17)8-2-4-10(14)20-8/h1-4H,5-6H2,(H,15,16)/i5D2,6D2
InChIKeyKAVVLMLLQAEDPO-NZLXMSDQSA-N
MW354.27 g/mol
LogP3.70
Rot. Bonds5

About [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate

[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 171379624) has the molecular formula C12H9Cl2NO3S2 and a molecular weight of 354.27 g/mol. Its IUPAC name is [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate
PubChem CID171379624
Molecular FormulaC12H9Cl2NO3S2
Molecular Weight354.27 g/mol
Exact Mass352.97
IUPAC Name[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate
SMILES[2H]C([2H])(NC(=O)c1ccc(Cl)s1)C([2H])([2H])OC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H9Cl2NO3S2/c13-9-3-1-7(19-9)11(16)15-5-6-18-12(17)8-2-4-10(14)20-8/h1-4H,5-6H2,(H,15,16)/i5D2,6D2
InChIKeyKAVVLMLLQAEDPO-NZLXMSDQSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chlorothiophene-2-carbonyl)amino]ethyl 5-chlorothiophene-2-carboxylate
CID 169435764
N-(2-amino-2-methylpropyl)-5-chlorothiophene-2-carboxamide
CID 81483239
5-chloro-N-prop-2-ynylthiophene-2-carboxamide;propane
CID 143722959
5-chloro-N-(3-chloro-2-hydroxypropyl)thiophene-2-carboxamide
CID 78109019
5-chloro-N-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]thiophene-2-carboxamide
CID 3490004
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
5-chloro-N-(3-hydroxy-4-methoxybutyl)thiophene-2-carboxamide
CID 103877510
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 9480604
5-chloro-N-(3,3-dimethyl-2-oxobutyl)thiophene-2-carboxamide
CID 64991724
5-chloro-N-(3-methyl-2-oxobutyl)thiophene-2-carboxamide
CID 64994287
2-[[2-[(5-chlorothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43387544
5-chloro-N-cyanothiophene-2-carboxamide
CID 79194794

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate (CID 171379624) is [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate is [2H]C([2H])(NC(=O)c1ccc(Cl)s1)C([2H])([2H])OC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is KAVVLMLLQAEDPO-NZLXMSDQSA-N. The full InChI is InChI=1S/C12H9Cl2NO3S2/c13-9-3-1-7(19-9)11(16)15-5-6-18-12(17)8-2-4-10(14)20-8/h1-4H,5-6H2,(H,15,16)/i5D2,6D2.
What are the key properties of [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate?
[2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 354.27 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophene-2-carbonyl)amino]-1,1,2,2-tetradeuterioethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 171379624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).