10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C18H19N7O2S — CID 86299140

IUPAC10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H19N7O2S/c1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyVMSZUNFBBADWOG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.13
Rot. Bonds

About 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 86299140) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID86299140
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C18H19N7O2S/c1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyVMSZUNFBBADWOG-UHFFFAOYSA-N
XLogP2.13
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 86299140) is 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is VMSZUNFBBADWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26).
What are the key properties of 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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 397.46 g/mol, XLogP of 2.13, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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 86299140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).