ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one

C23H27N3O2S — CID 145086489

IUPACethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one
SMILESCC.O=C(Cn1cnc2sc3c(c2c1=O)C1=C(C=CCC=C1)CC3)N1CCCC1
InChIInChI=1S/C21H21N3O2S.C2H6/c25-17(23-10-4-5-11-23)12-24-13-22-20-19(21(24)26)18-15-7-3-1-2-6-14(15)8-9-16(18)27-20;1-2/h2-3,6-7,13H,1,4-5,8-12H2;1-2H3
InChIKeyRZDAIEDJYFOCIK-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.32
Rot. Bonds2

About ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one

ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one (PubChem CID 145086489) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one.

Molecular Properties

Compound Nameethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one
PubChem CID145086489
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Nameethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one
SMILESCC.O=C(Cn1cnc2sc3c(c2c1=O)C1=C(C=CCC=C1)CC3)N1CCCC1
InChIInChI=1S/C21H21N3O2S.C2H6/c25-17(23-10-4-5-11-23)12-24-13-22-20-19(21(24)26)18-15-7-3-1-2-6-14(15)8-9-16(18)27-20;1-2/h2-3,6-7,13H,1,4-5,8-12H2;1-2H3
InChIKeyRZDAIEDJYFOCIK-UHFFFAOYSA-N
XLogP4.32
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one with MolForge

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Related Compounds

5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
3-(2-oxo-2-piperazin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39161643
methyl 1-[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]piperidine-4-carboxylate
CID 7886029
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
(7R)-7-methyl-3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875758
5-(4-ethoxyphenyl)-6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 1194099
N-benzyl-N,5-dimethyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23793202
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
ethyl 1-[2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetyl]piperidine-4-carboxylate
CID 112772818
1-[2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]piperidine-4-carboxamide
CID 46641538
6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[2-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-one
CID 121360089
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448

Frequently Asked Questions

What is the IUPAC name of ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one?
The IUPAC name of ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one (CID 145086489) is ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one.
What is the SMILES notation for ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one?
The canonical SMILES for ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one is CC.O=C(Cn1cnc2sc3c(c2c1=O)C1=C(C=CCC=C1)CC3)N1CCCC1.
What is the InChIKey of ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one?
The InChIKey is RZDAIEDJYFOCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S.C2H6/c25-17(23-10-4-5-11-23)12-24-13-22-20-19(21(24)26)18-15-7-3-1-2-6-14(15)8-9-16(18)27-20;1-2/h2-3,6-7,13H,1,4-5,8-12H2;1-2H3.
What are the key properties of ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one?
ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one has a molecular weight of 409.56 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-(2-oxo-2-pyrrolidin-1-ylethyl)-12-thia-14,16-diazatetracyclo[9.7.0.02,8.013,18]octadeca-1(11),2(8),3,6,13(18),14-hexaen-17-one is sourced from PubChem (CID 145086489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).