3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

C27H19N5O2S3 — CID 164969579

IUPAC3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCn1c2cc(-c3ncc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)sc2c2sc3ccccc3c21
InChIInChI=1S/C27H19N5O2S3/c1-32-16-10-18(36-26(16)27-23(32)14-8-4-5-9-17(14)35-27)21-22-20(30-37-31-22)15(11-28-21)29-19-12-6-2-3-7-13(12)24(33)25(19)34/h4-5,8-13H,2-3,6-7H2,1H3/b29-19-
InChIKeyAARNYOXTVCGWER-CEUNXORHSA-N
MW541.68 g/mol
LogP6.71
Rot. Bonds2

About 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione

3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (PubChem CID 164969579) has the molecular formula C27H19N5O2S3 and a molecular weight of 541.68 g/mol. Its IUPAC name is 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.

Molecular Properties

Compound Name3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
PubChem CID164969579
Molecular FormulaC27H19N5O2S3
Molecular Weight541.68 g/mol
Exact Mass541.07
IUPAC Name3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione
SMILESCn1c2cc(-c3ncc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)sc2c2sc3ccccc3c21
InChIInChI=1S/C27H19N5O2S3/c1-32-16-10-18(36-26(16)27-23(32)14-8-4-5-9-17(14)35-27)21-22-20(30-37-31-22)15(11-28-21)29-19-12-6-2-3-7-13(12)24(33)25(19)34/h4-5,8-13H,2-3,6-7H2,1H3/b29-19-
InChIKeyAARNYOXTVCGWER-CEUNXORHSA-N
XLogP6.71
TPSA90.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The IUPAC name of 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione (CID 164969579) is 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione.
What is the SMILES notation for 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The canonical SMILES for 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is Cn1c2cc(-c3ncc(/N=C4\C(=O)C(=O)C5CCCCC45)c4nsnc34)sc2c2sc3ccccc3c21.
What is the InChIKey of 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
The InChIKey is AARNYOXTVCGWER-CEUNXORHSA-N. The full InChI is InChI=1S/C27H19N5O2S3/c1-32-16-10-18(36-26(16)27-23(32)14-8-4-5-9-17(14)35-27)21-22-20(30-37-31-22)15(11-28-21)29-19-12-6-2-3-7-13(12)24(33)25(19)34/h4-5,8-13H,2-3,6-7H2,1H3/b29-19-.
What are the key properties of 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione?
3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione has a molecular weight of 541.68 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,2-dione is sourced from PubChem (CID 164969579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).