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

C16H16F3N5O3S2 — CID 88966236

IUPAC4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(N)ncnc32)c1F
InChIInChI=1S/C16H16F3N5O3S2/c1-2-3-29(26,27)24-9-4-8(17)10(18)13(11(9)19)23-16(25)7-5-28-14-12(7)21-6-22-15(14)20/h4,6-7,24H,2-3,5H2,1H3,(H,23,25)(H2,20,21,22)
InChIKeyRYEVGDFGHDAOIX-UHFFFAOYSA-N
MW447.46 g/mol
LogP2.46
Rot. Bonds6

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

4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 88966236) has the molecular formula C16H16F3N5O3S2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID88966236
Molecular FormulaC16H16F3N5O3S2
Molecular Weight447.46 g/mol
Exact Mass447.06
IUPAC Name4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(N)ncnc32)c1F
InChIInChI=1S/C16H16F3N5O3S2/c1-2-3-29(26,27)24-9-4-8(17)10(18)13(11(9)19)23-16(25)7-5-28-14-12(7)21-6-22-15(14)20/h4,6-7,24H,2-3,5H2,1H3,(H,23,25)(H2,20,21,22)
InChIKeyRYEVGDFGHDAOIX-UHFFFAOYSA-N
XLogP2.46
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 52.46
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-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (CID 88966236) is 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(NC(=O)C2CSc3c(N)ncnc32)c1F.
What is the InChIKey of 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is RYEVGDFGHDAOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3S2/c1-2-3-29(26,27)24-9-4-8(17)10(18)13(11(9)19)23-16(25)7-5-28-14-12(7)21-6-22-15(14)20/h4,6-7,24H,2-3,5H2,1H3,(H,23,25)(H2,20,21,22).
What are the key properties of 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2,3,6-trifluoro-5-(propylsulfonylamino)phenyl]-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 88966236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).