1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

C21H21N3OS2 — CID 1144529

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3OS2/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-26-20-19-15-8-2-4-10-17(15)27-21(19)23-13-22-20/h1,3,6,9,13H,2,4-5,7-8,10-12H2
InChIKeyAMGZVHSLFCDSKE-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.64
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 1144529) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID1144529
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCCc2ccccc21
InChIInChI=1S/C21H21N3OS2/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-26-20-19-15-8-2-4-10-17(15)27-21(19)23-13-22-20/h1,3,6,9,13H,2,4-5,7-8,10-12H2
InChIKeyAMGZVHSLFCDSKE-UHFFFAOYSA-N
XLogP4.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]ethanone
CID 1132474
1-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]pyrrolidin-2-one
CID 7886314
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2385126
1-(3,4-dihydro-2H-quinolin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707962
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
10-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1176467
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 4811736
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783331
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783305
1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
CID 2241599
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1176276

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (CID 1144529) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is AMGZVHSLFCDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c25-18(24-11-5-7-14-6-1-3-9-16(14)24)12-26-20-19-15-8-2-4-10-17(15)27-21(19)23-13-22-20/h1,3,6,9,13H,2,4-5,7-8,10-12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 395.55 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 1144529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).