N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

C18H13F4N3O4S — CID 171496924

IUPACN-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESO=C(CN1Cc2c(ccc(F)c2F)NC1=O)N[C@@H]1CS(=O)(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C18H13F4N3O4S/c19-8-3-11(21)16-13(7-30(28,29)14(16)4-8)23-15(26)6-25-5-9-12(24-18(25)27)2-1-10(20)17(9)22/h1-4,13H,5-7H2,(H,23,26)(H,24,27)/t13-/m1/s1
InChIKeyOTMZMNFCALBNKX-CYBMUJFWSA-N
MW443.38 g/mol
LogP2.24
Rot. Bonds3

About N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide

N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (PubChem CID 171496924) has the molecular formula C18H13F4N3O4S and a molecular weight of 443.38 g/mol. Its IUPAC name is N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
PubChem CID171496924
Molecular FormulaC18H13F4N3O4S
Molecular Weight443.38 g/mol
Exact Mass443.06
IUPAC NameN-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
SMILESO=C(CN1Cc2c(ccc(F)c2F)NC1=O)N[C@@H]1CS(=O)(=O)c2cc(F)cc(F)c21
InChIInChI=1S/C18H13F4N3O4S/c19-8-3-11(21)16-13(7-30(28,29)14(16)4-8)23-15(26)6-25-5-9-12(24-18(25)27)2-1-10(20)17(9)22/h1-4,13H,5-7H2,(H,23,26)(H,24,27)/t13-/m1/s1
InChIKeyOTMZMNFCALBNKX-CYBMUJFWSA-N
XLogP2.24
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The IUPAC name of N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide (CID 171496924) is N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is O=C(CN1Cc2c(ccc(F)c2F)NC1=O)N[C@@H]1CS(=O)(=O)c2cc(F)cc(F)c21.
What is the InChIKey of N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
The InChIKey is OTMZMNFCALBNKX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H13F4N3O4S/c19-8-3-11(21)16-13(7-30(28,29)14(16)4-8)23-15(26)6-25-5-9-12(24-18(25)27)2-1-10(20)17(9)22/h1-4,13H,5-7H2,(H,23,26)(H,24,27)/t13-/m1/s1.
What are the key properties of N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide?
N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide has a molecular weight of 443.38 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,6-difluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide is sourced from PubChem (CID 171496924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).