2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene

C20H15N2O4S2- — CID 67299037

IUPAC2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
SMILESCc1ccccc1N(c1cc(Cc2cccc(C#N)c2)sc1C(=O)O)S(=O)[O-]
InChIInChI=1S/C20H16N2O4S2/c1-13-5-2-3-8-17(13)22(28(25)26)18-11-16(27-19(18)20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11H,10H2,1H3,(H,23,24)(H,25,26)/p-1
InChIKeyMSQPYCKYHKDFJW-UHFFFAOYSA-M
MW411.48 g/mol
LogP4.15
Rot. Bonds6

About 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene

2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene (PubChem CID 67299037) has the molecular formula C20H15N2O4S2- and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene.

Molecular Properties

Compound Name2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
PubChem CID67299037
Molecular FormulaC20H15N2O4S2-
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene
SMILESCc1ccccc1N(c1cc(Cc2cccc(C#N)c2)sc1C(=O)O)S(=O)[O-]
InChIInChI=1S/C20H16N2O4S2/c1-13-5-2-3-8-17(13)22(28(25)26)18-11-16(27-19(18)20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11H,10H2,1H3,(H,23,24)(H,25,26)/p-1
InChIKeyMSQPYCKYHKDFJW-UHFFFAOYSA-M
XLogP4.15
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[5-[(3-cyanophenyl)methyl]-3-[(2-methylphenyl)sulfonylamino]thiophen-2-yl] hydrogen carbonate
CID 68798364
3-(2-methyl-N-sulfinoanilino)-5-(4-nitrophenyl)thiophene-2-carboxylic acid
CID 67298970
5-(2-methoxyphenyl)-3-(2-methyl-N-sulfinoanilino)thiophene-2-carboxylic acid
CID 67299390
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
1-[(3-cyanophenyl)methyl]-3-[2-(N-ethyl-2-methylanilino)ethyl]-1-methylurea
CID 87007283
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[(3-cyanophenyl)methylsulfonylamino]thiophene-2-carboxylic acid
CID 43443051
3-[[[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-methylamino]methyl]benzonitrile
CID 62983079
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene?
The IUPAC name of 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene (CID 67299037) is 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene.
What is the SMILES notation for 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene?
The canonical SMILES for 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene is Cc1ccccc1N(c1cc(Cc2cccc(C#N)c2)sc1C(=O)O)S(=O)[O-].
What is the InChIKey of 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene?
The InChIKey is MSQPYCKYHKDFJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N2O4S2/c1-13-5-2-3-8-17(13)22(28(25)26)18-11-16(27-19(18)20(23)24)10-14-6-4-7-15(9-14)12-21/h2-9,11H,10H2,1H3,(H,23,24)(H,25,26)/p-1.
What are the key properties of 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene?
2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene has a molecular weight of 411.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[(3-cyanophenyl)methyl]-3-(2-methyl-N-sulfinatoanilino)thiophene is sourced from PubChem (CID 67299037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).