10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C19H20N6O2S — CID 86298868

IUPAC10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26)
InChIKeyBAYQHGYLUNYNOO-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.65
Rot. Bonds

About 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 86298868) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.

Molecular Properties

Compound Name10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID86298868
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C19H20N6O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26)
InChIKeyBAYQHGYLUNYNOO-UHFFFAOYSA-N
XLogP2.65
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The IUPAC name of 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 86298868) is 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.
What is the SMILES notation for 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The canonical SMILES for 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is BAYQHGYLUNYNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26).
What are the key properties of 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione has a molecular weight of 396.48 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is sourced from PubChem (CID 86298868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).