thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

C28H21ClN4O4S — CID 166596046

IUPACthiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OCc2cccs2)c1
InChIInChI=1S/C28H21ClN4O4S/c1-32(20-8-9-24(29)22(14-20)28(36)37-16-21-3-2-12-38-21)27(35)19-10-11-33-25(13-19)23(15-31-33)17-4-6-18(7-5-17)26(30)34/h2-15H,16H2,1H3,(H2,30,34)
InChIKeyMRMCIOGJNZWBIF-UHFFFAOYSA-N
MW545.02 g/mol
LogP5.45
Rot. Bonds7

About thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate

thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (PubChem CID 166596046) has the molecular formula C28H21ClN4O4S and a molecular weight of 545.02 g/mol. Its IUPAC name is thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
PubChem CID166596046
Molecular FormulaC28H21ClN4O4S
Molecular Weight545.02 g/mol
Exact Mass544.10
IUPAC Namethiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate
SMILESCN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OCc2cccs2)c1
InChIInChI=1S/C28H21ClN4O4S/c1-32(20-8-9-24(29)22(14-20)28(36)37-16-21-3-2-12-38-21)27(35)19-10-11-33-25(13-19)23(15-31-33)17-4-6-18(7-5-17)26(30)34/h2-15H,16H2,1H3,(H2,30,34)
InChIKeyMRMCIOGJNZWBIF-UHFFFAOYSA-N
XLogP5.45
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The IUPAC name of thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate (CID 166596046) is thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate.
What is the SMILES notation for thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The canonical SMILES for thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is CN(C(=O)c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2c1)c1ccc(Cl)c(C(=O)OCc2cccs2)c1.
What is the InChIKey of thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
The InChIKey is MRMCIOGJNZWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O4S/c1-32(20-8-9-24(29)22(14-20)28(36)37-16-21-3-2-12-38-21)27(35)19-10-11-33-25(13-19)23(15-31-33)17-4-6-18(7-5-17)26(30)34/h2-15H,16H2,1H3,(H2,30,34).
What are the key properties of thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate?
thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate has a molecular weight of 545.02 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 5-[[3-(4-carbamoylphenyl)pyrazolo[1,5-a]pyridine-5-carbonyl]-methylamino]-2-chlorobenzoate is sourced from PubChem (CID 166596046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).