N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

C28H31N5O2S — CID 68997015

About N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 68997015) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
• PubChem CID: 68997015
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
• SMILES: CCN(CC)CCNC(=O)c1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1
• InChI: InChI=1S/C28H31N5O2S/c1-4-33(5-2)16-15-29-27(34)21-11-10-20(12-13-24-22-8-6-7-9-23(22)31-32-24)25(18-21)30-28(35)26-19(3)14-17-36-26/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,34)(H,30,35)(H,31,32)
• InChIKey: XYZJACLPPHJGAM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?

The IUPAC name of N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 68997015) is N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

What is the SMILES notation for N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?

The canonical SMILES for N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is CCN(CC)CCNC(=O)c1ccc(C=Cc2n[nH]c3ccccc23)c(NC(=O)c2sccc2C)c1.

What is the InChIKey of N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?

The InChIKey is XYZJACLPPHJGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-4-33(5-2)16-15-29-27(34)21-11-10-20(12-13-24-22-8-6-7-9-23(22)31-32-24)25(18-21)30-28(35)26-19(3)14-17-36-26/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,34)(H,30,35)(H,31,32).

What are the key properties of N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?

N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 501.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 68997015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).