N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide

C44H36F4N6O4S — CID 58601587

IUPACN-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)c3ccc(-c4ccccn4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C44H36F4N6O4S/c1-2-58-31-15-13-30(14-16-31)54-41(52-35-10-4-3-9-32(35)43(54)57)37(20-23-51-42(56)39-19-18-38(59-39)36-11-5-6-22-50-36)53(27-29-8-7-21-49-26-29)40(55)25-28-12-17-33(34(45)24-28)44(46,47)48/h3-19,21-22,24,26,37H,2,20,23,25,27H2,1H3,(H,51,56)
InChIKeyAGPZOCZWPRYEAO-UHFFFAOYSA-N
MW820.87 g/mol
LogP8.59
Rot. Bonds14

About N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide

N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide (PubChem CID 58601587) has the molecular formula C44H36F4N6O4S and a molecular weight of 820.87 g/mol. Its IUPAC name is N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide
PubChem CID58601587
Molecular FormulaC44H36F4N6O4S
Molecular Weight820.87 g/mol
Exact Mass820.25
IUPAC NameN-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide
SMILESCCOc1ccc(-n2c(C(CCNC(=O)c3ccc(-c4ccccn4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C44H36F4N6O4S/c1-2-58-31-15-13-30(14-16-31)54-41(52-35-10-4-3-9-32(35)43(54)57)37(20-23-51-42(56)39-19-18-38(59-39)36-11-5-6-22-50-36)53(27-29-8-7-21-49-26-29)40(55)25-28-12-17-33(34(45)24-28)44(46,47)48/h3-19,21-22,24,26,37H,2,20,23,25,27H2,1H3,(H,51,56)
InChIKeyAGPZOCZWPRYEAO-UHFFFAOYSA-N
XLogP8.59
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.87
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide with MolForge

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Related Compounds

(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-fluoro-3-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 44455870
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 9938326
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(5-(trifluoromethyl)pyridin-2-yl)acetamide
CID 46883290
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(4-(methylsulfonyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883294
(R)-2-(3,4-difluorophenyl)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883295
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-2-(3,4,5-trifluorophenyl)acetamide
CID 46883296
(R)-2-(3,5-bis(trifluoromethyl)phenyl)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883297
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(3-fluoro-4-(trifluoromethoxy)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883298
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 46883299
(R)-N-(1-(3-(4-ethoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)-N-(pyridin-3-ylmethyl)-3-(4-(trifluoromethyl)phenyl)propanamide
CID 46883291
7-(4-Methoxyanilino)-3-(quinolin-8-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 137654993
N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 10167277

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The IUPAC name of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide (CID 58601587) is N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The canonical SMILES for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide is CCOc1ccc(-n2c(C(CCNC(=O)c3ccc(-c4ccccn4)s3)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)c(F)c3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide?
The InChIKey is AGPZOCZWPRYEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F4N6O4S/c1-2-58-31-15-13-30(14-16-31)54-41(52-35-10-4-3-9-32(35)43(54)57)37(20-23-51-42(56)39-19-18-38(59-39)36-11-5-6-22-50-36)53(27-29-8-7-21-49-26-29)40(55)25-28-12-17-33(34(45)24-28)44(46,47)48/h3-19,21-22,24,26,37H,2,20,23,25,27H2,1H3,(H,51,56).
What are the key properties of N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide?
N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide has a molecular weight of 820.87 g/mol, XLogP of 8.59, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]-3-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]-(pyridin-3-ylmethyl)amino]propyl]-5-pyridin-2-ylthiophene-2-carboxamide is sourced from PubChem (CID 58601587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).