N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide

C28H30N4O4S — CID 68997032

IUPACN-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1cc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)cc1OCCN1CCOCC1
InChIInChI=1S/C28H30N4O4S/c1-19-9-16-37-27(19)28(33)29-24-18-26(36-15-12-32-10-13-35-14-11-32)25(34-2)17-20(24)7-8-23-21-5-3-4-6-22(21)30-31-23/h3-9,16-18H,10-15H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyKRMZAAKGQDMTIJ-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.08
Rot. Bonds9

About N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide

N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997032) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997032
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC NameN-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1cc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)cc1OCCN1CCOCC1
InChIInChI=1S/C28H30N4O4S/c1-19-9-16-37-27(19)28(33)29-24-18-26(36-15-12-32-10-13-35-14-11-32)25(34-2)17-20(24)7-8-23-21-5-3-4-6-22(21)30-31-23/h3-9,16-18H,10-15H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyKRMZAAKGQDMTIJ-UHFFFAOYSA-N
XLogP5.08
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 68997032) is N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is COc1cc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)cc1OCCN1CCOCC1.
What is the InChIKey of N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is KRMZAAKGQDMTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-19-9-16-37-27(19)28(33)29-24-18-26(36-15-12-32-10-13-35-14-11-32)25(34-2)17-20(24)7-8-23-21-5-3-4-6-22(21)30-31-23/h3-9,16-18H,10-15H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 518.64 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-indazol-3-yl)ethenyl]-4-methoxy-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).