16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione

C23H18N4O2S — CID 10645463

IUPAC16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione
SMILESC=C1c2nc3ccccc3c(=O)n2C2Cc3c([nH]c4ccccc34)SCCN1C2=O
InChIInChI=1S/C23H18N4O2S/c1-13-20-24-18-9-5-3-7-15(18)22(28)27(20)19-12-16-14-6-2-4-8-17(14)25-21(16)30-11-10-26(13)23(19)29/h2-9,19,25H,1,10-12H2
InChIKeyCDCMQQQXJHPAMO-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.58
Rot. Bonds

About 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione

16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione (PubChem CID 10645463) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione.

Molecular Properties

Compound Name16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione
PubChem CID10645463
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione
SMILESC=C1c2nc3ccccc3c(=O)n2C2Cc3c([nH]c4ccccc34)SCCN1C2=O
InChIInChI=1S/C23H18N4O2S/c1-13-20-24-18-9-5-3-7-15(18)22(28)27(20)19-12-16-14-6-2-4-8-17(14)25-21(16)30-11-10-26(13)23(19)29/h2-9,19,25H,1,10-12H2
InChIKeyCDCMQQQXJHPAMO-UHFFFAOYSA-N
XLogP3.58
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione with MolForge

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Related Compounds

9-(1H-indol-3-ylmethyl)-4-thia-7,10,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,12,14,16-pentaene-8,11-dione
CID 10525850
3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 13435123
(1S)-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,20(28),22,24,26-undecaene-10,18-dione
CID 155931502
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
4-methyl-2,3-dihydro-[1,3,4]thiadiazino[2,3-b]quinazolin-6-one
CID 12577138
3-methylidene-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 1479805
(11S,17S)-17-(1H-indol-3-ylmethyl)-11-methyl-12-thia-1,9,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-3,5,7,9-tetraene-2,16-dione
CID 10835722
(3R)-3-methyl-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
CID 11367672
(10S,15R)-10-methyl-13-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 905080
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one
CID 135703738
8-methyl-5-phenyl-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,11,13,15-hexaen-6-one
CID 10687652

Frequently Asked Questions

What is the IUPAC name of 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione?
The IUPAC name of 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione (CID 10645463) is 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione.
What is the SMILES notation for 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione?
The canonical SMILES for 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione is C=C1c2nc3ccccc3c(=O)n2C2Cc3c([nH]c4ccccc34)SCCN1C2=O.
What is the InChIKey of 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione?
The InChIKey is CDCMQQQXJHPAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c1-13-20-24-18-9-5-3-7-15(18)22(28)27(20)19-12-16-14-6-2-4-8-17(14)25-21(16)30-11-10-26(13)23(19)29/h2-9,19,25H,1,10-12H2.
What are the key properties of 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione?
16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione has a molecular weight of 414.49 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylidene-12-thia-10,15,18,26-tetrazahexacyclo[13.11.1.03,11.04,9.017,26.019,24]heptacosa-3(11),4,6,8,17,19,21,23-octaene-25,27-dione is sourced from PubChem (CID 10645463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).