14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one

C13H10N6OS — CID 710970

IUPAC14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one
SMILESO=c1c2c3c(sc2nc2ccc4nnnn4n12)CCCC3
InChIInChI=1S/C13H10N6OS/c20-13-11-7-3-1-2-4-8(7)21-12(11)14-9-5-6-10-15-16-17-19(10)18(9)13/h5-6H,1-4H2
InChIKeyCGUWUGQSYMVAIT-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.23
Rot. Bonds

About 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one

14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one (PubChem CID 710970) has the molecular formula C13H10N6OS and a molecular weight of 298.33 g/mol. Its IUPAC name is 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one.

Molecular Properties

Compound Name14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one
PubChem CID710970
Molecular FormulaC13H10N6OS
Molecular Weight298.33 g/mol
Exact Mass298.06
IUPAC Name14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one
SMILESO=c1c2c3c(sc2nc2ccc4nnnn4n12)CCCC3
InChIInChI=1S/C13H10N6OS/c20-13-11-7-3-1-2-4-8(7)21-12(11)14-9-5-6-10-15-16-17-19(10)18(9)13/h5-6H,1-4H2
InChIKeyCGUWUGQSYMVAIT-UHFFFAOYSA-N
XLogP1.23
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one with MolForge

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Related Compounds

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CID 6458152
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CID 7263523
6-(Piperidin-1-yl)-17-thia-2,7,8-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 704882
11-Methyl-10,11,12,13,15,16-hexahydrobenzo[b]thiopheno[2,3-d]1,2,3,4-tetraazol o[1',5'-3,4]phthalazino[2,1-a]pyrimidin-14-one
CID 2928189
2-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8383421
6-Hydrazinyl-17-thia-2,7,8-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,4,6,11(16)-pentaen-9-one
CID 705266
10,11,12,13-tetrahydro-14H-[1]benzothieno[2',3':4,5]pyrimido[2,1-a]tetraazolo[1,5-c]phthalazin-14-one
CID 829637
18-Phenyl-16-thia-1,2,3,4,5,14-hexaazapentacyclo[11.7.0.0^{2,6}.0^{7,12}.0^{15,19}]icosa-3,5,7(12),8,10,13,15(19),17-octaen-20-one
CID 1184213
10,11-dimethyl-12H-tetraazolo[5,1-a]thieno[2',3':4,5]pyrimido[1,2-c]phthalazin-12-one
CID 2943210
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3947748
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4788768
2-[(5-phenyltetrazol-2-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4799172

Frequently Asked Questions

What is the IUPAC name of 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one?
The IUPAC name of 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one (CID 710970) is 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one.
What is the SMILES notation for 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one?
The canonical SMILES for 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one is O=c1c2c3c(sc2nc2ccc4nnnn4n12)CCCC3.
What is the InChIKey of 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one?
The InChIKey is CGUWUGQSYMVAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS/c20-13-11-7-3-1-2-4-8(7)21-12(11)14-9-5-6-10-15-16-17-19(10)18(9)13/h5-6H,1-4H2.
What are the key properties of 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one?
14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one has a molecular weight of 298.33 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-3,4,5,6,7,12-hexazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),5,7,9,11,15(20)-hexaen-2-one is sourced from PubChem (CID 710970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).