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

C23H28FN3O4S — CID 154453411

IUPAC7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCOC1=c2c(=O)[nH]c(=O)n(C3CC3)c2=C(C)C(c2cc3c(s2)CCCC3C(O)CN)C1F
InChIInChI=1S/C23H28FN3O4S/c1-10-17(16-8-13-12(14(28)9-25)4-3-5-15(13)32-16)19(24)21(31-2)18-20(10)27(11-6-7-11)23(30)26-22(18)29/h8,11-12,14,17,19,28H,3-7,9,25H2,1-2H3,(H,26,29,30)
InChIKeyPUKYLJFXUOWWEN-UHFFFAOYSA-N
MW461.56 g/mol
LogP0.73
Rot. Bonds5

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

7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione (PubChem CID 154453411) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione.

Molecular Properties

Compound Name7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione
PubChem CID154453411
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione
SMILESCOC1=c2c(=O)[nH]c(=O)n(C3CC3)c2=C(C)C(c2cc3c(s2)CCCC3C(O)CN)C1F
InChIInChI=1S/C23H28FN3O4S/c1-10-17(16-8-13-12(14(28)9-25)4-3-5-15(13)32-16)19(24)21(31-2)18-20(10)27(11-6-7-11)23(30)26-22(18)29/h8,11-12,14,17,19,28H,3-7,9,25H2,1-2H3,(H,26,29,30)
InChIKeyPUKYLJFXUOWWEN-UHFFFAOYSA-N
XLogP0.73
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

7-[5-(1-Amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-7,8-dihydroquinazoline-2,4-dione
CID 69849515
7-[4-(1-Amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-8-methoxy-5-methyl-7,8-dihydroquinazoline-2,4-dione
CID 69849580
1-Cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-8-methyl-7,8-dihydroquinazoline-2,4-dione
CID 69849621
1-Cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione
CID 69849625
1-Cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-7,8-dihydroquinazoline-2,4-dione
CID 69849691
1-Cyclopropyl-6-fluoro-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-6,7-dihydroquinazoline-2,4-dione
CID 69849693
7-[4-(1-amino-2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-cyclopropyl-6-fluoro-8-methoxy-7,8-dihydro-1H-quinazoline-2,4-dione
CID 69849826
1-Cyclopropyl-6-fluoro-5-hydroxy-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-7,8-dihydroquinazoline-2,4-dione
CID 69849929
1-Cyclopropyl-6-fluoro-5-hydroxy-7-[4-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-6,7-dihydroquinazoline-2,4-dione
CID 69849930
5-Amino-7-[5-(1-aminoethyl)thiophen-3-yl]-1-cyclopropyl-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione
CID 69849941
7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-cyclopropyl-6-fluoro-8-methoxy-7,8-dihydro-1H-quinazoline-2,4-dione
CID 69849947
1-Cyclopropyl-6-fluoro-7-[5-(hydroxymethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methoxy-5-methyl-7,8-dihydroquinazoline-2,4-dione
CID 69849969

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The IUPAC name of 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione (CID 154453411) is 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione.
What is the SMILES notation for 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The canonical SMILES for 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione is COC1=c2c(=O)[nH]c(=O)n(C3CC3)c2=C(C)C(c2cc3c(s2)CCCC3C(O)CN)C1F.
What is the InChIKey of 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione?
The InChIKey is PUKYLJFXUOWWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-10-17(16-8-13-12(14(28)9-25)4-3-5-15(13)32-16)19(24)21(31-2)18-20(10)27(11-6-7-11)23(30)26-22(18)29/h8,11-12,14,17,19,28H,3-7,9,25H2,1-2H3,(H,26,29,30).
What are the key properties of 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione?
7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione has a molecular weight of 461.56 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-amino-1-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-5-methoxy-8-methyl-6,7-dihydroquinazoline-2,4-dione is sourced from PubChem (CID 154453411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).