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

C21H23F3N4O2S — CID 154453391

IUPAC5-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
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(F)(F)C2CN
InChIInChI=1S/C21H23F3N4O2S/c1-8-14(13-6-10-11(7-25)21(23,24)5-4-12(10)31-13)16(22)17(26)15-18(8)28(9-2-3-9)20(30)27-19(15)29/h6,9,11,14,16H,2-5,7,25-26H2,1H3,(H,27,29,30)
InChIKeyLGLMQSYHRSXXLE-UHFFFAOYSA-N
MW452.50 g/mol
LogP0.93
Rot. Bonds3

About 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

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 (PubChem CID 154453391) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID154453391
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC Name5-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
SMILESCC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(F)(F)C2CN
InChIInChI=1S/C21H23F3N4O2S/c1-8-14(13-6-10-11(7-25)21(23,24)5-4-12(10)31-13)16(22)17(26)15-18(8)28(9-2-3-9)20(30)27-19(15)29/h6,9,11,14,16H,2-5,7,25-26H2,1H3,(H,27,29,30)
InChIKeyLGLMQSYHRSXXLE-UHFFFAOYSA-N
XLogP0.93
TPSA106.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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
5-amino-7-[3-[1-amino-4,4,4-trifluoro-3-(trifluoromethyl)butyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-6,7-dihydroquinazoline-2,4-dione
CID 154453390
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
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-(7-amino-6,6-difluoro-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)-1-cyclopropyl-5-(difluoromethyl)-6-fluoro-8-methoxy-6,7-dihydroquinazoline-2,4-dione
CID 154207469
1-cyclopropyl-6-fluoro-5-methylquinazoline-2,4-dione
CID 141041669
(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 20763668
1-cyclopropyl-6-fluoro-8-methylpyrido[3,2-d]pyrimidine-2,4-dione
CID 141041719
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
CID 59074242
7-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 10023582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=c2c(c(=O)[nH]c(=O)n2C2CC2)=C(N)C(F)C1c1cc2c(s1)CCC(F)(F)C2CN.
What is the InChIKey of 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?
The InChIKey is LGLMQSYHRSXXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-8-14(13-6-10-11(7-25)21(23,24)5-4-12(10)31-13)16(22)17(26)15-18(8)28(9-2-3-9)20(30)27-19(15)29/h6,9,11,14,16H,2-5,7,25-26H2,1H3,(H,27,29,30).
What are the key properties of 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?
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 has a molecular weight of 452.50 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154453391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).