1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione

C20H17F3N2O3S — CID 10112975

IUPAC1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(-c2cc3c(s2)CCC(F)(F)C3O)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H17F3N2O3S/c1-8-15(14-7-10-13(29-14)4-5-20(22,23)17(10)26)12(21)6-11-16(8)25(9-2-3-9)19(28)24-18(11)27/h6-7,9,17,26H,2-5H2,1H3,(H,24,27,28)
InChIKeyXBFKMDLSXNVPFV-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.82
Rot. Bonds2

About 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione

1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione (PubChem CID 10112975) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione
PubChem CID10112975
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione
SMILESCc1c(-c2cc3c(s2)CCC(F)(F)C3O)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C20H17F3N2O3S/c1-8-15(14-7-10-13(29-14)4-5-20(22,23)17(10)26)12(21)6-11-16(8)25(9-2-3-9)19(28)24-18(11)27/h6-7,9,17,26H,2-5H2,1H3,(H,24,27,28)
InChIKeyXBFKMDLSXNVPFV-UHFFFAOYSA-N
XLogP3.82
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(aminomethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methylpyrido[4,3-d]pyrimidine-2,4-dione
CID 59074322
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10023582
7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70135285
7-[3-[amino(cyclopropyl)methyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione;hydrochloride
CID 10431617
5-amino-7-[4-(aminomethyl)-5,5-difluoro-6,7-dihydro-4H-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
CID 154453391
1-cyclopropyl-6-fluoro-8-methylpyrido[3,2-d]pyrimidine-2,4-dione
CID 141041719
acetonitrile;N-[2-[1-(1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]-2-(methylamino)ethyl]acetamide
CID 143050431
1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione
CID 141041669
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
CID 90926923
1-cyclopropyl-7-(4,5-dihydroxy-3,3a,4,5,6,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-yl)-6-fluoro-5,8-dimethylquinazoline-2,4-dione
CID 90882682
1-cyclopropyl-7-[3-[1-(ethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxyquinazoline-2,4-dione;hydrochloride
CID 140504612
N-[[1-(8-chloro-1-cyclopropyl-6-fluoro-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 173256584

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione?
The IUPAC name of 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione (CID 10112975) is 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione?
The canonical SMILES for 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione is Cc1c(-c2cc3c(s2)CCC(F)(F)C3O)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione?
The InChIKey is XBFKMDLSXNVPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c1-8-15(14-7-10-13(29-14)4-5-20(22,23)17(10)26)12(21)6-11-16(8)25(9-2-3-9)19(28)24-18(11)27/h6-7,9,17,26H,2-5H2,1H3,(H,24,27,28).
What are the key properties of 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione?
1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione has a molecular weight of 422.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-(5,5-difluoro-4-hydroxy-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-fluoro-8-methylquinazoline-2,4-dione is sourced from PubChem (CID 10112975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).