N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide

C28H28N4O5S — CID 68997229

IUPACN-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCC(=O)N2CCOCC2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C28H28N4O5S/c1-18-11-16-38-27(18)28(34)29-25-19(7-9-22-20-5-3-4-6-21(20)30-31-22)8-10-23(26(25)35-2)37-17-24(33)32-12-14-36-15-13-32/h3-11,16H,12-15,17H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyRHGRNGNOXJIOSN-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.60
Rot. Bonds8

About N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide

N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997229) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997229
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC NameN-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCC(=O)N2CCOCC2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C28H28N4O5S/c1-18-11-16-38-27(18)28(34)29-25-19(7-9-22-20-5-3-4-6-21(20)30-31-22)8-10-23(26(25)35-2)37-17-24(33)32-12-14-36-15-13-32/h3-11,16H,12-15,17H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyRHGRNGNOXJIOSN-UHFFFAOYSA-N
XLogP4.60
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 68997229) is N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide is COc1c(OCC(=O)N2CCOCC2)ccc(C=Cc2n[nH]c3ccccc23)c1NC(=O)c1sccc1C.
What is the InChIKey of N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is RHGRNGNOXJIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-18-11-16-38-27(18)28(34)29-25-19(7-9-22-20-5-3-4-6-21(20)30-31-22)8-10-23(26(25)35-2)37-17-24(33)32-12-14-36-15-13-32/h3-11,16H,12-15,17H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).