3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate

C22H15NO8S-2 — CID 59871710

IUPAC3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
SMILESCOc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)[O-])c(C(=O)[O-])s2)cc1
InChIInChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29)/p-2
InChIKeySBJBDOZUGFZZOF-UHFFFAOYSA-L
MW453.43 g/mol
LogP0.74
Rot. Bonds8

About 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate

3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate (PubChem CID 59871710) has the molecular formula C22H15NO8S-2 and a molecular weight of 453.43 g/mol. Its IUPAC name is 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
PubChem CID59871710
Molecular FormulaC22H15NO8S-2
Molecular Weight453.43 g/mol
Exact Mass453.05
IUPAC Name3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
SMILESCOc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)[O-])c(C(=O)[O-])s2)cc1
InChIInChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29)/p-2
InChIKeySBJBDOZUGFZZOF-UHFFFAOYSA-L
XLogP0.74
TPSA144.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

disodium;3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate
CID 160787202
5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]-3-(oxaloamino)thiophene-2-carboxylic acid
CID 59871711
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
2-(4-bromophenoxy)-1-(2-methoxyphenyl)ethanone
CID 60625457
2-[4-(2-hydroxyethyl)phenoxy]-1-(2-methoxyphenyl)ethanone
CID 107709230
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-methoxy-N-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]benzamide
CID 18224632
2-(2,6-difluorophenoxy)-1-(2-methoxyphenyl)ethanone
CID 78908110
sodium 3-(benzylamino)-5-phenylthiophene-2-carboxylate
CID 23677633
4-[4-[2-(2,5-dimethoxyphenyl)-2-oxoethoxy]phenyl]benzonitrile
CID 7627777
5-[[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 25230336
methyl 3-[[2-(4-methoxyphenyl)acetyl]amino]-5-phenylthiophene-2-carboxylate
CID 8718962

Frequently Asked Questions

What is the IUPAC name of 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate?
The IUPAC name of 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate (CID 59871710) is 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate.
What is the SMILES notation for 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate?
The canonical SMILES for 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate is COc1ccccc1C(=O)COc1ccc(-c2cc(NC(=O)C(=O)[O-])c(C(=O)[O-])s2)cc1.
What is the InChIKey of 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate?
The InChIKey is SBJBDOZUGFZZOF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H17NO8S/c1-30-17-5-3-2-4-14(17)16(24)11-31-13-8-6-12(7-9-13)18-10-15(19(32-18)21(26)27)23-20(25)22(28)29/h2-10H,11H2,1H3,(H,23,25)(H,26,27)(H,28,29)/p-2.
What are the key properties of 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate?
3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate has a molecular weight of 453.43 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(carboxylatoformyl)amino]-5-[4-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 59871710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).