9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione

C22H14N4O2S — CID 10905396

IUPAC9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
SMILESCN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c(Sc4ccccc4)nc23)C1=O
InChIInChI=1S/C22H14N4O2S/c1-26-20(27)15-14-12-9-5-6-10-13(12)23-17(14)19-18(16(15)21(26)28)24-22(25-19)29-11-7-3-2-4-8-11/h2-10,23H,1H3,(H,24,25)
InChIKeyXYUNJIAFHCROQE-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.57
Rot. Bonds2

About 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione

9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione (PubChem CID 10905396) has the molecular formula C22H14N4O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione.

Molecular Properties

Compound Name9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
PubChem CID10905396
Molecular FormulaC22H14N4O2S
Molecular Weight398.45 g/mol
Exact Mass398.08
IUPAC Name9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
SMILESCN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c(Sc4ccccc4)nc23)C1=O
InChIInChI=1S/C22H14N4O2S/c1-26-20(27)15-14-12-9-5-6-10-13(12)23-17(14)19-18(16(15)21(26)28)24-22(25-19)29-11-7-3-2-4-8-11/h2-10,23H,1H3,(H,24,25)
InChIKeyXYUNJIAFHCROQE-UHFFFAOYSA-N
XLogP4.57
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione with MolForge

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Related Compounds

5-chloro-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 139585182
3-hydroxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 10882779
3,12,14,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-13-one
CID 10638837
14-methyl-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5,7,9,11,16,18,20,22(26)-nonaene-13,15-dione
CID 20765479
N-(12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-yl)formamide
CID 5480816
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11734329
7,19-dimethoxy-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 21216832
11-phenylsulfanyl-10H-indolo[3,2-b]quinoline
CID 10853588
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
CID 101161061
4-[2-(dimethylamino)ethyl]-4,14-diazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7,9,11,15,17,19-octaene-3,5-dione
CID 11646133
5-methyl-7H-indolo[2,3-c]quinolin-6-one
CID 21445425
4-methyl-2-[[2-(13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)acetyl]amino]pentanoic acid
CID 44581755

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The IUPAC name of 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione (CID 10905396) is 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione.
What is the SMILES notation for 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The canonical SMILES for 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione is CN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c(Sc4ccccc4)nc23)C1=O.
What is the InChIKey of 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
The InChIKey is XYUNJIAFHCROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2S/c1-26-20(27)15-14-12-9-5-6-10-13(12)23-17(14)19-18(16(15)21(26)28)24-22(25-19)29-11-7-3-2-4-8-11/h2-10,23H,1H3,(H,24,25).
What are the key properties of 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione?
9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione has a molecular weight of 398.45 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-phenylsulfanyl-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione is sourced from PubChem (CID 10905396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).