5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione

C21H24FN3O3S — CID 154384810

IUPAC5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(CO)C2
InChIInChI=1S/C21H24FN3O3S/c1-9-15(14-7-11-6-10(8-26)2-5-13(11)29-14)17(22)18(23)16-19(9)25(12-3-4-12)21(28)24-20(16)27/h7,10,12,15,17,26H,2-6,8,23H2,1H3,(H,24,27,28)
InChIKeyPSRKABRHILOASF-UHFFFAOYSA-N
MW417.51 g/mol
LogP0.40
Rot. Bonds3

About 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione

5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione (PubChem CID 154384810) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione.

Molecular Properties

Compound Name5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione
PubChem CID154384810
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(CO)C2
InChIInChI=1S/C21H24FN3O3S/c1-9-15(14-7-11-6-10(8-26)2-5-13(11)29-14)17(22)18(23)16-19(9)25(12-3-4-12)21(28)24-20(16)27/h7,10,12,15,17,26H,2-6,8,23H2,1H3,(H,24,27,28)
InChIKeyPSRKABRHILOASF-UHFFFAOYSA-N
XLogP0.40
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The IUPAC name of 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione (CID 154384810) is 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione.
What is the SMILES notation for 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The canonical SMILES for 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione is CC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(CO)C2.
What is the InChIKey of 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The InChIKey is PSRKABRHILOASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-9-15(14-7-11-6-10(8-26)2-5-13(11)29-14)17(22)18(23)16-19(9)25(12-3-4-12)21(28)24-20(16)27/h7,10,12,15,17,26H,2-6,8,23H2,1H3,(H,24,27,28).
What are the key properties of 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione?
5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione has a molecular weight of 417.51 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione is sourced from PubChem (CID 154384810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).