N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide

C29H32N4O4S — CID 68997272

IUPACN-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOC(COc1ccccc1NC(=O)c1sccc1C)C(/C=C/c1[nH]nc2ccccc12)N1CCOCC1
InChIInChI=1S/C29H32N4O4S/c1-20-13-18-38-28(20)29(34)30-24-9-5-6-10-26(24)37-19-27(35-2)25(33-14-16-36-17-15-33)12-11-23-21-7-3-4-8-22(21)31-32-23/h3-13,18,25,27H,14-17,19H2,1-2H3,(H,30,34)(H,31,32)/b12-11+
InChIKeyGOUINDAQBOOURM-VAWYXSNFSA-N
MW532.67 g/mol
LogP4.99
Rot. Bonds10

About N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide

N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997272) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID68997272
Molecular FormulaC29H32N4O4S
Molecular Weight532.67 g/mol
Exact Mass532.21
IUPAC NameN-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide
SMILESCOC(COc1ccccc1NC(=O)c1sccc1C)C(/C=C/c1[nH]nc2ccccc12)N1CCOCC1
InChIInChI=1S/C29H32N4O4S/c1-20-13-18-38-28(20)29(34)30-24-9-5-6-10-26(24)37-19-27(35-2)25(33-14-16-36-17-15-33)12-11-23-21-7-3-4-8-22(21)31-32-23/h3-13,18,25,27H,14-17,19H2,1-2H3,(H,30,34)(H,31,32)/b12-11+
InChIKeyGOUINDAQBOOURM-VAWYXSNFSA-N
XLogP4.99
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide (CID 68997272) is N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide is COC(COc1ccccc1NC(=O)c1sccc1C)C(/C=C/c1[nH]nc2ccccc12)N1CCOCC1.
What is the InChIKey of N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is GOUINDAQBOOURM-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-13-18-38-28(20)29(34)30-24-9-5-6-10-26(24)37-19-27(35-2)25(33-14-16-36-17-15-33)12-11-23-21-7-3-4-8-22(21)31-32-23/h3-13,18,25,27H,14-17,19H2,1-2H3,(H,30,34)(H,31,32)/b12-11+.
What are the key properties of N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide?
N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 532.67 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-5-(2H-indazol-3-yl)-2-methoxy-3-morpholin-4-ylpent-4-enoxy]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).