2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione

C34H40N6O4S3 — CID 145018073

IUPAC2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CN1C(=O)c2cc(-c3c(N)c(N)c(-c4cc5c(s4)C(=O)N(CC(CC)CCCC)C5=O)c4nsnc34)sc2C1=O
InChIInChI=1S/C34H40N6O4S3/c1-5-9-11-17(7-3)15-39-31(41)19-13-21(45-29(19)33(39)43)23-25(35)26(36)24(28-27(23)37-47-38-28)22-14-20-30(46-22)34(44)40(32(20)42)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,35-36H2,1-4H3
InChIKeyFBXRURVNCKYEBQ-UHFFFAOYSA-N
MW692.93 g/mol
LogP7.94
Rot. Bonds14

About 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione

2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione (PubChem CID 145018073) has the molecular formula C34H40N6O4S3 and a molecular weight of 692.93 g/mol. Its IUPAC name is 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
PubChem CID145018073
Molecular FormulaC34H40N6O4S3
Molecular Weight692.93 g/mol
Exact Mass692.23
IUPAC Name2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
SMILESCCCCC(CC)CN1C(=O)c2cc(-c3c(N)c(N)c(-c4cc5c(s4)C(=O)N(CC(CC)CCCC)C5=O)c4nsnc34)sc2C1=O
InChIInChI=1S/C34H40N6O4S3/c1-5-9-11-17(7-3)15-39-31(41)19-13-21(45-29(19)33(39)43)23-25(35)26(36)24(28-27(23)37-47-38-28)22-14-20-30(46-22)34(44)40(32(20)42)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,35-36H2,1-4H3
InChIKeyFBXRURVNCKYEBQ-UHFFFAOYSA-N
XLogP7.94
TPSA152.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.93
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione?
The IUPAC name of 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione (CID 145018073) is 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione.
What is the SMILES notation for 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione?
The canonical SMILES for 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione is CCCCC(CC)CN1C(=O)c2cc(-c3c(N)c(N)c(-c4cc5c(s4)C(=O)N(CC(CC)CCCC)C5=O)c4nsnc34)sc2C1=O.
What is the InChIKey of 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione?
The InChIKey is FBXRURVNCKYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O4S3/c1-5-9-11-17(7-3)15-39-31(41)19-13-21(45-29(19)33(39)43)23-25(35)26(36)24(28-27(23)37-47-38-28)22-14-20-30(46-22)34(44)40(32(20)42)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16,35-36H2,1-4H3.
What are the key properties of 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione?
2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione has a molecular weight of 692.93 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione is sourced from PubChem (CID 145018073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).