4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol

C23H25N3O2S — CID 142044354

IUPAC4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol
SMILESC.C=Cc1[nH]c2c(c1/C=C\C)c1c(c3c4ccccc4[nH]c23)C(=O)NC1O.CS
InChIInChI=1S/C21H17N3O2.CH4S.CH4/c1-3-7-10-12(4-2)22-18-14(10)16-17(21(26)24-20(16)25)15-11-8-5-6-9-13(11)23-19(15)18;1-2;/h3-9,20,22-23,25H,2H2,1H3,(H,24,26);2H,1H3;1H4/b7-3-;;
InChIKeyQEUXCLOYAOTKHR-NAMRTZQUSA-N
MW407.54 g/mol
LogP5.39
Rot. Bonds2

About 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol

4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol (PubChem CID 142044354) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol.

Molecular Properties

Compound Name4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol
PubChem CID142044354
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol
SMILESC.C=Cc1[nH]c2c(c1/C=C\C)c1c(c3c4ccccc4[nH]c23)C(=O)NC1O.CS
InChIInChI=1S/C21H17N3O2.CH4S.CH4/c1-3-7-10-12(4-2)22-18-14(10)16-17(21(26)24-20(16)25)15-11-8-5-6-9-13(11)23-19(15)18;1-2;/h3-9,20,22-23,25H,2H2,1H3,(H,24,26);2H,1H3;1H4/b7-3-;;
InChIKeyQEUXCLOYAOTKHR-NAMRTZQUSA-N
XLogP5.39
TPSA80.91 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol with MolForge

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Related Compounds

4-ethenyl-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaene-8,10-dione
CID 142254198
ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1,10-dihydropyrrolo[2,3-a]carbazole;methane
CID 145126089
(5R)-5-hydroxy-4,9,14-triazapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),7(12),8,10,15,17,19-octaen-3-one
CID 129409015
(13Z)-10,13,14-tris(ethenyl)-11-[(Z)-prop-1-enyl]-9,22-diazapentacyclo[13.7.0.02,7.08,12.016,21]docosa-1(15),2,4,6,8(12),10,13,16,18,20-decaene
CID 145241491
3-ethenyl-4-[(Z)-prop-1-enyl]-1H-1-benzazepine-2,5-dione
CID 143318864
(21Z)-18-ethenyl-15-methylidene-17-[(Z)-prop-1-enyl]-9,19-diazapentacyclo[11.9.0.02,10.03,8.016,20]docosa-1(13),2(10),3,5,7,11,16(20),17,21-nonaene;methanol
CID 145243588
6-chloro-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;cyclopentane-1,2-diol
CID 142254288
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
3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 102175677
2-prop-2-enoxy-1-[(E)-prop-1-enyl]-9H-carbazole
CID 102292352
6-hydroxy-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 11782794
2-ethenyl-N,N-dinaphthalen-1-yl-3-[(Z)-prop-1-enyl]-1H-indol-5-amine
CID 143420435

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol?
The IUPAC name of 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol (CID 142044354) is 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol.
What is the SMILES notation for 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol?
The canonical SMILES for 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol is C.C=Cc1[nH]c2c(c1/C=C\C)c1c(c3c4ccccc4[nH]c23)C(=O)NC1O.CS.
What is the InChIKey of 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol?
The InChIKey is QEUXCLOYAOTKHR-NAMRTZQUSA-N. The full InChI is InChI=1S/C21H17N3O2.CH4S.CH4/c1-3-7-10-12(4-2)22-18-14(10)16-17(21(26)24-20(16)25)15-11-8-5-6-9-13(11)23-19(15)18;1-2;/h3-9,20,22-23,25H,2H2,1H3,(H,24,26);2H,1H3;1H4/b7-3-;;.
What are the key properties of 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol?
4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol has a molecular weight of 407.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-8-hydroxy-5-[(Z)-prop-1-enyl]-3,9,19-triazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13,15,17-heptaen-10-one;methane;methanethiol is sourced from PubChem (CID 142044354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).