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

C21H21N3O2S2 — CID 1176467

IUPAC10-[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
SMILESCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H21N3O2S2/c1-23-20(26)18-14-8-4-10-16(14)28-19(18)22-21(23)27-12-17(25)24-11-5-7-13-6-2-3-9-15(13)24/h2-3,6,9H,4-5,7-8,10-12H2,1H3
InChIKeyHNZLQCOBBHTRHQ-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.56
Rot. Bonds3

About 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

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 (PubChem CID 1176467) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID1176467
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name10-[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
SMILESCn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H21N3O2S2/c1-23-20(26)18-14-8-4-10-16(14)28-19(18)22-21(23)27-12-17(25)24-11-5-7-13-6-2-3-9-15(13)24/h2-3,6,9H,4-5,7-8,10-12H2,1H3
InChIKeyHNZLQCOBBHTRHQ-UHFFFAOYSA-N
XLogP3.56
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

11-methyl-10-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 40907857
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
N-methyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-phenylacetamide
CID 2491475
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
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]isoindole-1,3-dione
CID 2491339
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
N-benzyl-N-ethyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059286
N-(2-bromophenyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 40949501
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
3-(2-fluorophenyl)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112774883
N'-[2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]benzohydrazide
CID 3325043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(SCC(=O)N2CCCc3ccccc32)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 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?
The InChIKey is HNZLQCOBBHTRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-23-20(26)18-14-8-4-10-16(14)28-19(18)22-21(23)27-12-17(25)24-11-5-7-13-6-2-3-9-15(13)24/h2-3,6,9H,4-5,7-8,10-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 411.55 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).