N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

C18H20F3N5O3S2 — CID 88966309

IUPACN-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)C2CSc3c(NCCF)ncnc32)c1F
InChIInChI=1S/C18H20F3N5O3S2/c1-2-7-31(28,29)26-12-4-3-11(20)15(13(12)21)25-18(27)10-8-30-16-14(10)23-9-24-17(16)22-6-5-19/h3-4,9-10,26H,2,5-8H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyWISVQPOTNVSZPN-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.12
Rot. Bonds9

About N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 88966309) has the molecular formula C18H20F3N5O3S2 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID88966309
Molecular FormulaC18H20F3N5O3S2
Molecular Weight475.52 g/mol
Exact Mass475.10
IUPAC NameN-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCCS(=O)(=O)Nc1ccc(F)c(NC(=O)C2CSc3c(NCCF)ncnc32)c1F
InChIInChI=1S/C18H20F3N5O3S2/c1-2-7-31(28,29)26-12-4-3-11(20)15(13(12)21)25-18(27)10-8-30-16-14(10)23-9-24-17(16)22-6-5-19/h3-4,9-10,26H,2,5-8H2,1H3,(H,25,27)(H,22,23,24)
InChIKeyWISVQPOTNVSZPN-UHFFFAOYSA-N
XLogP3.12
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (CID 88966309) is N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)C2CSc3c(NCCF)ncnc32)c1F.
What is the InChIKey of N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is WISVQPOTNVSZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3S2/c1-2-7-31(28,29)26-12-4-3-11(20)15(13(12)21)25-18(27)10-8-30-16-14(10)23-9-24-17(16)22-6-5-19/h3-4,9-10,26H,2,5-8H2,1H3,(H,25,27)(H,22,23,24).
What are the key properties of N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?
N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-4-(2-fluoroethylamino)-6,7-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 88966309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).