1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one

C22H21N3O2S2 — CID 46644851

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3ncnc4sc5c(c34)CCC5)ccc21
InChIInChI=1S/C22H21N3O2S2/c1-12(20(27)15-6-7-17-14(10-15)8-9-25(17)13(2)26)28-21-19-16-4-3-5-18(16)29-22(19)24-11-23-21/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyIRZDKJPHCJHRFV-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.45
Rot. Bonds4

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one

1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one (PubChem CID 46644851) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
PubChem CID46644851
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
SMILESCC(=O)N1CCc2cc(C(=O)C(C)Sc3ncnc4sc5c(c34)CCC5)ccc21
InChIInChI=1S/C22H21N3O2S2/c1-12(20(27)15-6-7-17-14(10-15)8-9-25(17)13(2)26)28-21-19-16-4-3-5-18(16)29-22(19)24-11-23-21/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyIRZDKJPHCJHRFV-UHFFFAOYSA-N
XLogP4.45
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one with MolForge

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Related Compounds

1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propan-1-one
CID 42952445
(2S)-1-(4-ethylpiperazin-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886870
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42952448
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886910
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one
CID 7886867
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 26010636
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 51113371
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
N-cyclopropyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 78762956
(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one
CID 27349057
(2S)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 7886340

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one (CID 46644851) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one is CC(=O)N1CCc2cc(C(=O)C(C)Sc3ncnc4sc5c(c34)CCC5)ccc21.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
The InChIKey is IRZDKJPHCJHRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-12(20(27)15-6-7-17-14(10-15)8-9-25(17)13(2)26)28-21-19-16-4-3-5-18(16)29-22(19)24-11-23-21/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one?
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one has a molecular weight of 423.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propan-1-one is sourced from PubChem (CID 46644851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).