N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide

C35H35ClF2N4O2S — CID 44535829

IUPACN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C35H35ClF2N4O2S/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38/h5-15,17-18H,3-4,16,19-23H2,1-2H3
InChIKeyRONAJEJBMJJSHK-UHFFFAOYSA-N
MW649.21 g/mol
LogP7.21
Rot. Bonds13

About N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide

N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide (PubChem CID 44535829) has the molecular formula C35H35ClF2N4O2S and a molecular weight of 649.21 g/mol. Its IUPAC name is N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide
PubChem CID44535829
Molecular FormulaC35H35ClF2N4O2S
Molecular Weight649.21 g/mol
Exact Mass648.21
IUPAC NameN-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide
SMILESCCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21
InChIInChI=1S/C35H35ClF2N4O2S/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38/h5-15,17-18H,3-4,16,19-23H2,1-2H3
InChIKeyRONAJEJBMJJSHK-UHFFFAOYSA-N
XLogP7.21
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.21
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide?
The IUPAC name of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide (CID 44535829) is N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide.
What is the SMILES notation for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide?
The canonical SMILES for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide is CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)s2)cc1)C(=O)Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21.
What is the InChIKey of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide?
The InChIKey is RONAJEJBMJJSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N4O2S/c1-3-40(4-2)20-21-41(22-24-12-14-25(15-13-24)30-17-18-31(36)45-30)33(43)23-42-29-11-6-5-9-27(29)35(44)39-32(42)19-16-26-8-7-10-28(37)34(26)38/h5-15,17-18H,3-4,16,19-23H2,1-2H3.
What are the key properties of N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide?
N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide has a molecular weight of 649.21 g/mol, XLogP of 7.21, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chlorothiophen-2-yl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 44535829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).