2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid

C28H22ClN3O5S — CID 71265838

IUPAC2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3ccsc23)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O5S/c1-15-24(31-28(35)36-16(2)19-5-3-4-6-22(19)29)26(37-32-15)21-14-30-25(20-11-12-38-27(20)21)18-9-7-17(8-10-18)13-23(33)34/h3-12,14,16H,13H2,1-2H3,(H,31,35)(H,33,34)
InChIKeySJKFLNGPOUKEED-UHFFFAOYSA-N
MW548.02 g/mol
LogP7.52
Rot. Bonds7

About 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid

2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid (PubChem CID 71265838) has the molecular formula C28H22ClN3O5S and a molecular weight of 548.02 g/mol. Its IUPAC name is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
PubChem CID71265838
Molecular FormulaC28H22ClN3O5S
Molecular Weight548.02 g/mol
Exact Mass547.10
IUPAC Name2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid
SMILESCc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3ccsc23)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O5S/c1-15-24(31-28(35)36-16(2)19-5-3-4-6-22(19)29)26(37-32-15)21-14-30-25(20-11-12-38-27(20)21)18-9-7-17(8-10-18)13-23(33)34/h3-12,14,16H,13H2,1-2H3,(H,31,35)(H,33,34)
InChIKeySJKFLNGPOUKEED-UHFFFAOYSA-N
XLogP7.52
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid (CID 71265838) is 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid is Cc1noc(-c2cnc(-c3ccc(CC(=O)O)cc3)c3ccsc23)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid?
The InChIKey is SJKFLNGPOUKEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O5S/c1-15-24(31-28(35)36-16(2)19-5-3-4-6-22(19)29)26(37-32-15)21-14-30-25(20-11-12-38-27(20)21)18-9-7-17(8-10-18)13-23(33)34/h3-12,14,16H,13H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid?
2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid has a molecular weight of 548.02 g/mol, XLogP of 7.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 71265838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).