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

C29H32N4O4S — CID 68997271

IUPACN-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCCCN2CCOCC2)ccc(/C=C/c2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C29H32N4O4S/c1-20-12-19-38-28(20)29(34)30-26-21(8-10-24-22-6-3-4-7-23(22)31-32-24)9-11-25(27(26)35-2)37-16-5-13-33-14-17-36-18-15-33/h3-4,6-12,19H,5,13-18H2,1-2H3,(H,30,34)(H,31,32)/b10-8+
InChIKeyTWGGMAMEAWRBGG-CSKARUKUSA-N
MW532.67 g/mol
LogP5.47
Rot. Bonds10

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

N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997271) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997271
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide
SMILESCOc1c(OCCCN2CCOCC2)ccc(/C=C/c2n[nH]c3ccccc23)c1NC(=O)c1sccc1C
InChIInChI=1S/C29H32N4O4S/c1-20-12-19-38-28(20)29(34)30-26-21(8-10-24-22-6-3-4-7-23(22)31-32-24)9-11-25(27(26)35-2)37-16-5-13-33-14-17-36-18-15-33/h3-4,6-12,19H,5,13-18H2,1-2H3,(H,30,34)(H,31,32)/b10-8+
InChIKeyTWGGMAMEAWRBGG-CSKARUKUSA-N
XLogP5.47
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide (CID 68997271) is N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide is COc1c(OCCCN2CCOCC2)ccc(/C=C/c2n[nH]c3ccccc23)c1NC(=O)c1sccc1C.
What is the InChIKey of N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is TWGGMAMEAWRBGG-CSKARUKUSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-12-19-38-28(20)29(34)30-26-21(8-10-24-22-6-3-4-7-23(22)31-32-24)9-11-25(27(26)35-2)37-16-5-13-33-14-17-36-18-15-33/h3-4,6-12,19H,5,13-18H2,1-2H3,(H,30,34)(H,31,32)/b10-8+.
What are the key properties of N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide?
N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-(3-morpholin-4-ylpropoxy)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).