4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C18H16F5N5O3S2 — CID 50994979

IUPAC4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NCC(F)F)ncnc23)c1F
InChIInChI=1S/C18H16F5N5O3S2/c1-2-3-33(30,31)28-10-4-9(19)12(22)15(13(10)23)27-18(29)8-6-32-16-14(8)25-7-26-17(16)24-5-11(20)21/h4,6-7,11,28H,2-3,5H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyGNKVDKHEDDJVCS-UHFFFAOYSA-N
MW509.48 g/mol
LogP4.19
Rot. Bonds9

About 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50994979) has the molecular formula C18H16F5N5O3S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID50994979
Molecular FormulaC18H16F5N5O3S2
Molecular Weight509.48 g/mol
Exact Mass509.06
IUPAC Name4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NCC(F)F)ncnc23)c1F
InChIInChI=1S/C18H16F5N5O3S2/c1-2-3-33(30,31)28-10-4-9(19)12(22)15(13(10)23)27-18(29)8-6-32-16-14(8)25-7-26-17(16)24-5-11(20)21/h4,6-7,11,28H,2-3,5H2,1H3,(H,27,29)(H,24,25,26)
InChIKeyGNKVDKHEDDJVCS-UHFFFAOYSA-N
XLogP4.19
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 50994979) is 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)c2csc3c(NCC(F)F)ncnc23)c1F.
What is the InChIKey of 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GNKVDKHEDDJVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O3S2/c1-2-3-33(30,31)28-10-4-9(19)12(22)15(13(10)23)27-18(29)8-6-32-16-14(8)25-7-26-17(16)24-5-11(20)21/h4,6-7,11,28H,2-3,5H2,1H3,(H,27,29)(H,24,25,26).
What are the key properties of 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 509.48 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50994979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).