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

C39H41F4N5O5S2 — CID 11600295

IUPACN-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H41F4N5O5S2/c1-2-53-29-15-13-28(14-16-29)48-37(45-33-10-4-3-9-30(33)38(48)50)34(18-19-44-55(51,52)36-11-7-24-54-36)47(23-8-22-46-20-5-6-21-46)35(49)26-27-12-17-31(32(40)25-27)39(41,42)43/h3-4,7,9-17,24-25,34,44H,2,5-6,8,18-23,26H2,1H3
InChIKeyVGQQEGUUODJQLQ-UHFFFAOYSA-N
MW799.91 g/mol
LogP6.97
Rot. Bonds16

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 11600295) 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-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID11600295
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-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCCN3CCCC3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C39H41F4N5O5S2/c1-2-53-29-15-13-28(14-16-29)48-37(45-33-10-4-3-9-30(33)38(48)50)34(18-19-44-55(51,52)36-11-7-24-54-36)47(23-8-22-46-20-5-6-21-46)35(49)26-27-12-17-31(32(40)25-27)39(41,42)43/h3-4,7,9-17,24-25,34,44H,2,5-6,8,18-23,26H2,1H3
InChIKeyVGQQEGUUODJQLQ-UHFFFAOYSA-N
XLogP6.97
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

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

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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-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)acetamide (CID 11600295) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)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-(3-pyrrolidin-1-ylpropyl)acetamide is CCOc1ccc(-n2c(C(CCNS(=O)(=O)c3cccs3)N(CCCN3CCCC3)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-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is VGQQEGUUODJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F4N5O5S2/c1-2-53-29-15-13-28(14-16-29)48-37(45-33-10-4-3-9-30(33)38(48)50)34(18-19-44-55(51,52)36-11-7-24-54-36)47(23-8-22-46-20-5-6-21-46)35(49)26-27-12-17-31(32(40)25-27)39(41,42)43/h3-4,7,9-17,24-25,34,44H,2,5-6,8,18-23,26H2,1H3.
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-(3-pyrrolidin-1-ylpropyl)acetamide?
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-(thiophen-2-ylsulfonylamino)propyl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 799.91 g/mol, XLogP of 6.97, 16 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-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 11600295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).