N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

C39H41F4N5O5S2 — CID 11556860

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H41F4N5O5S2/c1-3-53-29-15-13-28(14-16-29)48-37(45-33-10-5-4-9-30(33)38(48)50)34(18-20-44-55(51,52)36-11-7-23-54-36)47(22-19-27-8-6-21-46(27)2)35(49)25-26-12-17-31(32(40)24-26)39(41,42)43/h4-5,7,9-17,23-24,27,34,44H,3,6,8,18-22,25H2,1-2H3
InChIKeyRQAYALYNINASRZ-UHFFFAOYSA-N
MW799.91 g/mol
LogP6.97
Rot. Bonds15

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (PubChem CID 11556860) has the molecular formula C39H41F4N5O5S2 and a molecular weight of 799.91 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
PubChem CID11556860
Molecular FormulaC39H41F4N5O5S2
Molecular Weight799.91 g/mol
Exact Mass799.25
IUPAC NameN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H41F4N5O5S2/c1-3-53-29-15-13-28(14-16-29)48-37(45-33-10-5-4-9-30(33)38(48)50)34(18-20-44-55(51,52)36-11-7-23-54-36)47(22-19-27-8-6-21-46(27)2)35(49)25-26-12-17-31(32(40)24-26)39(41,42)43/h4-5,7,9-17,23-24,27,34,44H,3,6,8,18-22,25H2,1-2H3
InChIKeyRQAYALYNINASRZ-UHFFFAOYSA-N
XLogP6.97
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.91
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide (CID 11556860) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The canonical SMILES for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCC3CCCN3C)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
The InChIKey is RQAYALYNINASRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N5O5S2/c1-3-53-29-15-13-28(14-16-29)48-37(45-33-10-5-4-9-30(33)38(48)50)34(18-20-44-55(51,52)36-11-7-23-54-36)47(22-19-27-8-6-21-46(27)2)35(49)25-26-12-17-31(32(40)24-26)39(41,42)43/h4-5,7,9-17,23-24,27,34,44H,3,6,8,18-22,25H2,1-2H3.
What are the key properties of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide has a molecular weight of 799.91 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide is sourced from PubChem (CID 11556860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).