2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one

C23H20OS4 — CID 3461319

IUPAC2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one
SMILESO=c1c2ccccc1SCc1cccc(c1)CSSCc1cccc(c1)CS2
InChIInChI=1S/C23H20OS4/c24-23-21-9-1-2-10-22(23)26-14-18-6-4-8-20(12-18)16-28-27-15-19-7-3-5-17(11-19)13-25-21/h1-12H,13-16H2
InChIKeyNGYDLTHQUWLTOU-UHFFFAOYSA-N
MW440.68 g/mol
LogP7.03
Rot. Bonds

About 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one

2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one (PubChem CID 3461319) has the molecular formula C23H20OS4 and a molecular weight of 440.68 g/mol. Its IUPAC name is 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one.

Molecular Properties

Compound Name2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one
PubChem CID3461319
Molecular FormulaC23H20OS4
Molecular Weight440.68 g/mol
Exact Mass440.04
IUPAC Name2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one
SMILESO=c1c2ccccc1SCc1cccc(c1)CSSCc1cccc(c1)CS2
InChIInChI=1S/C23H20OS4/c24-23-21-9-1-2-10-22(23)26-14-18-6-4-8-20(12-18)16-28-27-15-19-7-3-5-17(11-19)13-25-21/h1-12H,13-16H2
InChIKeyNGYDLTHQUWLTOU-UHFFFAOYSA-N
XLogP7.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one with MolForge

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Related Compounds

2,10,17,25-tetrathiapentacyclo[24.4.1.14,8.111,16.119,23]tetratriaconta-1(30),4(34),5,7,11,13,15,19,21,23(32),26,28-dodecaene-31,33-dione
CID 3461270
3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
CID 101109428
CID 14902838
CID 14902838
5,8,21,24-tetraoxa-2,11,18,27-tetrathiatricyclo[26.4.1.112,17]tetratriaconta-1(32),12,14,16,28,30-hexaene-33,34-dione
CID 15646298
1-benzothiophen-3-one
CID 10986413
16,18-dimethyl-3,13-dithiatricyclo[13.3.1.16,10]icosa-1(18),6(20),7,9,15-pentaene-17,19-dione
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CID 158138999
3,9,17,23-tetrathiapentacyclo[23.3.1.111,15.05,21.07,19]triaconta-1(29),5,7(19),11(30),12,14,20,25,27-nonaene
CID 101407667
1,4-benzoxathiin-2-one
CID 11744995
5-fluoro-4H-1,4-benzothiazin-3-one
CID 12899266
pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11740710
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149

Frequently Asked Questions

What is the IUPAC name of 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one?
The IUPAC name of 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one (CID 3461319) is 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one.
What is the SMILES notation for 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one?
The canonical SMILES for 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one is O=c1c2ccccc1SCc1cccc(c1)CSSCc1cccc(c1)CS2.
What is the InChIKey of 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one?
The InChIKey is NGYDLTHQUWLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20OS4/c24-23-21-9-1-2-10-22(23)26-14-18-6-4-8-20(12-18)16-28-27-15-19-7-3-5-17(11-19)13-25-21/h1-12H,13-16H2.
What are the key properties of 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one?
2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one has a molecular weight of 440.68 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,11,19-tetrathiatetracyclo[18.4.1.14,8.113,17]heptacosa-1(24),4(27),5,7,13,15,17(26),20,22-nonaen-25-one is sourced from PubChem (CID 3461319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).