13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

C17H16N2OS2 — CID 846599

IUPAC13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C17H16N2OS2/c1-3-19-16(20)13-12-9-8-10-6-4-5-7-11(10)14(12)22-15(13)18-17(19)21-2/h4-7H,3,8-9H2,1-2H3
InChIKeyUJDJIDWXBGZRFX-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.97
Rot. Bonds2

About 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one

13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (PubChem CID 846599) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.

Molecular Properties

Compound Name13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
PubChem CID846599
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
SMILESCCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIInChI=1S/C17H16N2OS2/c1-3-19-16(20)13-12-9-8-10-6-4-5-7-11(10)14(12)22-15(13)18-17(19)21-2/h4-7H,3,8-9H2,1-2H3
InChIKeyUJDJIDWXBGZRFX-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(2-methylphenyl)-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 21233608
ethyl (2R)-2-[[13-(2-methylprop-2-enyl)-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl]sulfanyl]propanoate
CID 1297525
14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 3699798
ethyl 2-[(13-cyclohexyl-12-oxo-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-14-yl)sulfanyl]acetate
CID 2268223
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
11-ethyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1357432
3-ethyl-5-methyl-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 25467275
13-(2-methylprop-2-enyl)-14-sulfanylidene-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
CID 931294
3-(furan-2-ylmethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7953831
(7R)-3-ethyl-7-methyl-2-(2-methylsulfanylethylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7420434
2-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112785326
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The IUPAC name of 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one (CID 846599) is 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one.
What is the SMILES notation for 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The canonical SMILES for 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is CCn1c(SC)nc2sc3c(c2c1=O)CCc1ccccc1-3.
What is the InChIKey of 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
The InChIKey is UJDJIDWXBGZRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-3-19-16(20)13-12-9-8-10-6-4-5-7-11(10)14(12)22-15(13)18-17(19)21-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one?
13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one has a molecular weight of 328.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-14-methylsulfanyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one is sourced from PubChem (CID 846599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).