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

C23H26F3N3O3S — CID 154453354

IUPAC7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1c1cc2c(s1)CCC(C(N)CO)C2
InChIInChI=1S/C23H26F3N3O3S/c1-9-16(15-7-11-6-10(13(27)8-30)2-5-14(11)33-15)19(24)17(21(25)26)18-20(9)29(12-3-4-12)23(32)28-22(18)31/h7,10,12-13,16,19,21,30H,2-6,8,27H2,1H3,(H,28,31,32)
InChIKeyIOIAZNDUCDTDLV-UHFFFAOYSA-N
MW481.54 g/mol
LogP1.08
Rot. Bonds5

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

7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione (PubChem CID 154453354) has the molecular formula C23H26F3N3O3S and a molecular weight of 481.54 g/mol. Its IUPAC name is 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
PubChem CID154453354
Molecular FormulaC23H26F3N3O3S
Molecular Weight481.54 g/mol
Exact Mass481.16
IUPAC Name7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1c1cc2c(s1)CCC(C(N)CO)C2
InChIInChI=1S/C23H26F3N3O3S/c1-9-16(15-7-11-6-10(13(27)8-30)2-5-14(11)33-15)19(24)17(21(25)26)18-20(9)29(12-3-4-12)23(32)28-22(18)31/h7,10,12-13,16,19,21,30H,2-6,8,27H2,1H3,(H,28,31,32)
InChIKeyIOIAZNDUCDTDLV-UHFFFAOYSA-N
XLogP1.08
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The IUPAC name of 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione (CID 154453354) is 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione.
What is the SMILES notation for 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The canonical SMILES for 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione is CC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(C(F)F)C(F)C1c1cc2c(s1)CCC(C(N)CO)C2.
What is the InChIKey of 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The InChIKey is IOIAZNDUCDTDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3S/c1-9-16(15-7-11-6-10(13(27)8-30)2-5-14(11)33-15)19(24)17(21(25)26)18-20(9)29(12-3-4-12)23(32)28-22(18)31/h7,10,12-13,16,19,21,30H,2-6,8,27H2,1H3,(H,28,31,32).
What are the key properties of 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione?
7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione has a molecular weight of 481.54 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione is sourced from PubChem (CID 154453354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).