(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide

C18H11ClF5N5O2S — CID 168966859

IUPAC(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1nc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)11(19)12(9)21)15(30)10-6-25-17(31)29(10)16-26-13(18(22,23)24)7-4-5-32-14(7)27-16/h2-5,10H,6H2,1H3,(H,25,31)/t10-/m0/s1
InChIKeyWVXWVHBNMGFDQB-JTQLQIEISA-N
MW491.83 g/mol
LogP4.20
Rot. Bonds3

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide (PubChem CID 168966859) has the molecular formula C18H11ClF5N5O2S and a molecular weight of 491.83 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide
PubChem CID168966859
Molecular FormulaC18H11ClF5N5O2S
Molecular Weight491.83 g/mol
Exact Mass491.02
IUPAC Name(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide
SMILESCN(C(=O)[C@@H]1CNC(=O)N1c1nc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)11(19)12(9)21)15(30)10-6-25-17(31)29(10)16-26-13(18(22,23)24)7-4-5-32-14(7)27-16/h2-5,10H,6H2,1H3,(H,25,31)/t10-/m0/s1
InChIKeyWVXWVHBNMGFDQB-JTQLQIEISA-N
XLogP4.20
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[2-(dimethylamino)ethyl-methylamino]acetamide
CID 90655152
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 90655153
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-((trifluoromethyl)thio)thiazolo[5,4-b]pyridin-5-yl)imidazolidine-4-carboxamide
CID 168966826
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(7-(trifluoromethyl)thiazolo[5,4-b]pyridin-2-yl)imidazolidine-4-carboxamide
CID 168966828
(S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-(4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl)imidazolidine-4-carboxamide
CID 168966864
(2S)-N-(2-chloro-4-fluorophenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 164637755
N-[4-(3-chloro-4-fluoroanilino)thieno[2,3-d]pyrimidin-6-yl]-3-pyrrolidin-1-ylpropanamide
CID 11625925
7-[2-(4-Chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 66673727
5-[2-(4-chloro-2,5-difluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 66673728
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-1-carboxylate
CID 168966781
(4S)-N-(3-chloro-2,4-difluorophenyl)-3-[2-[formyl(methyl)amino]-4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]-N-methyl-2-oxoimidazolidine-4-carboxamide
CID 168966809
6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 168966812

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide (CID 168966859) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1nc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide?
The InChIKey is WVXWVHBNMGFDQB-JTQLQIEISA-N. The full InChI is InChI=1S/C18H11ClF5N5O2S/c1-28(9-3-2-8(20)11(19)12(9)21)15(30)10-6-25-17(31)29(10)16-26-13(18(22,23)24)7-4-5-32-14(7)27-16/h2-5,10H,6H2,1H3,(H,25,31)/t10-/m0/s1.
What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide?
(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide has a molecular weight of 491.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).