6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one

C17H8N2OS — CID 102180876

IUPAC6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one
SMILESO=C1c2ccsc2-c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C17H8N2OS/c20-16-11-6-8-21-17(11)15-13-10(5-7-18-15)9-3-1-2-4-12(9)19-14(13)16/h1-8H
InChIKeyDCIMFUDUGVHVST-UHFFFAOYSA-N
MW288.33 g/mol
LogP4.06
Rot. Bonds

About 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one

6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one (PubChem CID 102180876) has the molecular formula C17H8N2OS and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one.

Molecular Properties

Compound Name6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one
PubChem CID102180876
Molecular FormulaC17H8N2OS
Molecular Weight288.33 g/mol
Exact Mass288.04
IUPAC Name6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one
SMILESO=C1c2ccsc2-c2nccc3c2c1nc1ccccc13
InChIInChI=1S/C17H8N2OS/c20-16-11-6-8-21-17(11)15-13-10(5-7-18-15)9-3-1-2-4-12(9)19-14(13)16/h1-8H
InChIKeyDCIMFUDUGVHVST-UHFFFAOYSA-N
XLogP4.06
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one?
The IUPAC name of 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one (CID 102180876) is 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one.
What is the SMILES notation for 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one?
The canonical SMILES for 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one is O=C1c2ccsc2-c2nccc3c2c1nc1ccccc13.
What is the InChIKey of 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one?
The InChIKey is DCIMFUDUGVHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N2OS/c20-16-11-6-8-21-17(11)15-13-10(5-7-18-15)9-3-1-2-4-12(9)19-14(13)16/h1-8H.
What are the key properties of 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one?
6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one has a molecular weight of 288.33 g/mol, XLogP of 4.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-9,19-diazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1(19),3(7),4,8,10,12(20),13,15,17-nonaen-2-one is sourced from PubChem (CID 102180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).