10,19-dimethyl-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

C19H21N7O2S — CID 90431295

IUPAC10,19-dimethyl-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
SMILESCN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C19H21N7O2S/c1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyCKVLVDQSWXJUPF-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.15
Rot. Bonds

About 10,19-dimethyl-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

10,19-dimethyl-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 90431295) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 10,19-dimethyl-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 Name10,19-dimethyl-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 CID90431295
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name10,19-dimethyl-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
SMILESCN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C19H21N7O2S/c1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyCKVLVDQSWXJUPF-UHFFFAOYSA-N
XLogP2.15
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10,19-dimethyl-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 10,19-dimethyl-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 10,19-dimethyl-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 90431295) is 10,19-dimethyl-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 10,19-dimethyl-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 10,19-dimethyl-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 CN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.
What is the InChIKey of 10,19-dimethyl-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 CKVLVDQSWXJUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of 10,19-dimethyl-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?
10,19-dimethyl-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 411.49 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,19-dimethyl-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 90431295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).