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

C27H28N4O3S — CID 68997004

IUPACN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(OCCN2CCOCC2)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C27H28N4O3S/c1-19-10-17-35-26(19)27(32)28-25-18-21(34-16-13-31-11-14-33-15-12-31)8-6-20(25)7-9-24-22-4-2-3-5-23(22)29-30-24/h2-10,17-18H,11-16H2,1H3,(H,28,32)(H,29,30)/b9-7+
InChIKeyWQBWIKHZCVJLDR-VQHVLOKHSA-N
MW488.61 g/mol
LogP5.07
Rot. Bonds8

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

N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997004) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997004
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC NameN-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cc(OCCN2CCOCC2)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C27H28N4O3S/c1-19-10-17-35-26(19)27(32)28-25-18-21(34-16-13-31-11-14-33-15-12-31)8-6-20(25)7-9-24-22-4-2-3-5-23(22)29-30-24/h2-10,17-18H,11-16H2,1H3,(H,28,32)(H,29,30)/b9-7+
InChIKeyWQBWIKHZCVJLDR-VQHVLOKHSA-N
XLogP5.07
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 68997004) is N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cc(OCCN2CCOCC2)ccc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is WQBWIKHZCVJLDR-VQHVLOKHSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-10-17-35-26(19)27(32)28-25-18-21(34-16-13-31-11-14-33-15-12-31)8-6-20(25)7-9-24-22-4-2-3-5-23(22)29-30-24/h2-10,17-18H,11-16H2,1H3,(H,28,32)(H,29,30)/b9-7+.
What are the key properties of N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 488.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-5-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).