6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one

C23H28N4O3S2 — CID 71173052

IUPAC6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)CCN1CCCN(c2ccc(-n3cnc4cc(C5CC5)sc4c3=O)cc2)CC1
InChIInChI=1S/C23H28N4O3S2/c1-32(29,30)14-13-25-9-2-10-26(12-11-25)18-5-7-19(8-6-18)27-16-24-20-15-21(17-3-4-17)31-22(20)23(27)28/h5-8,15-17H,2-4,9-14H2,1H3
InChIKeyKQSPCJCSVLTIMB-UHFFFAOYSA-N
MW472.64 g/mol
LogP2.88
Rot. Bonds6

About 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one

6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 71173052) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID71173052
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCS(=O)(=O)CCN1CCCN(c2ccc(-n3cnc4cc(C5CC5)sc4c3=O)cc2)CC1
InChIInChI=1S/C23H28N4O3S2/c1-32(29,30)14-13-25-9-2-10-26(12-11-25)18-5-7-19(8-6-18)27-16-24-20-15-21(17-3-4-17)31-22(20)23(27)28/h5-8,15-17H,2-4,9-14H2,1H3
InChIKeyKQSPCJCSVLTIMB-UHFFFAOYSA-N
XLogP2.88
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(cyclopentanecarbonyl)-3-[4-(4-methyl-1,4-diazepan-1-yl)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 24859570
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
2-ethoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]aniline
CID 66649743
3-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(3-hydroxy-3-methylbut-1-en-2-yl)thieno[3,2-d]pyrimidin-4-one
CID 143525450
6-(4-chlorophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696522
1-(2-methylsulfonylethyl)-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 131951524
3-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-(2-hydroxy-3-methylbutyl)thieno[3,2-d]pyrimidin-4-one
CID 24969418
4-[5-cyclopropyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]pyridin-2-amine
CID 90098448
3-[4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-4-oxothieno[3,2-d]pyrimidine-6-carbaldehyde
CID 76627193
5-[6-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 58980842
5-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-nitrophenol
CID 71165211
6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one
CID 58696538

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one (CID 71173052) is 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one is CS(=O)(=O)CCN1CCCN(c2ccc(-n3cnc4cc(C5CC5)sc4c3=O)cc2)CC1.
What is the InChIKey of 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is KQSPCJCSVLTIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-32(29,30)14-13-25-9-2-10-26(12-11-25)18-5-7-19(8-6-18)27-16-24-20-15-21(17-3-4-17)31-22(20)23(27)28/h5-8,15-17H,2-4,9-14H2,1H3.
What are the key properties of 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one?
6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 472.64 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-[4-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71173052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).