N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

About N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 89362685) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound Name	N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID	89362685
Molecular Formula	C31H31N5O2S
Molecular Weight	537.69 g/mol
Exact Mass	537.22
IUPAC Name	N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILES	C=C/C(=C\C=C/C)CNC(=O)Nc1cccc(/C=C/c2n[nH]c3cc(C)c(NC(=O)Cc4cccs4)cc23)c1
InChI	InChI=1S/C31H31N5O2S/c1-4-6-9-22(5-2)20-32-31(38)33-24-11-7-10-23(17-24)13-14-27-26-19-28(21(3)16-29(26)36-35-27)34-30(37)18-25-12-8-15-39-25/h4-17,19H,2,18,20H2,1,3H3,(H,34,37)(H,35,36)(H2,32,33,38)/b6-4-,14-13+,22-9+
InChIKey	OKHJWSXBPLXQKB-PAGNSCNOSA-N
XLogP	7.09
TPSA	98.91 Å²
H-Bond Donors	4
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?

The IUPAC name of N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 89362685) is N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?

The canonical SMILES for N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is C=C/C(=C\C=C/C)CNC(=O)Nc1cccc(/C=C/c2n[nH]c3cc(C)c(NC(=O)Cc4cccs4)cc23)c1.

What is the InChIKey of N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?

The InChIKey is OKHJWSXBPLXQKB-PAGNSCNOSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-4-6-9-22(5-2)20-32-31(38)33-24-11-7-10-23(17-24)13-14-27-26-19-28(21(3)16-29(26)36-35-27)34-30(37)18-25-12-8-15-39-25/h4-17,19H,2,18,20H2,1,3H3,(H,34,37)(H,35,36)(H2,32,33,38)/b6-4-,14-13+,22-9+.

What are the key properties of N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide?

N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 537.69 g/mol, XLogP of 7.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-2-[3-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbamoylamino]phenyl]ethenyl]-6-methyl-1H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 89362685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).