3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline

C44H48F2N6S3 — CID 134531216

IUPAC3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
SMILESCCCCC(CC)Nc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(NC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C44H48F2N6S3/c1-7-11-13-27(9-3)49-29-15-17-31(33(45)23-29)35-19-21-37(53-35)39-41-42(48-26(6)25(5)47-41)40(44-43(39)51-55-52-44)38-22-20-36(54-38)32-18-16-30(24-34(32)46)50-28(10-4)14-12-8-2/h15-24,27-28,49-50H,7-14H2,1-6H3
InChIKeyLNXFWWONDMXKSA-UHFFFAOYSA-N
MW795.11 g/mol
LogP14.08
Rot. Bonds16

About 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline

3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline (PubChem CID 134531216) has the molecular formula C44H48F2N6S3 and a molecular weight of 795.11 g/mol. Its IUPAC name is 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline.

Molecular Properties

Compound Name3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
PubChem CID134531216
Molecular FormulaC44H48F2N6S3
Molecular Weight795.11 g/mol
Exact Mass794.31
IUPAC Name3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
SMILESCCCCC(CC)Nc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(NC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C44H48F2N6S3/c1-7-11-13-27(9-3)49-29-15-17-31(33(45)23-29)35-19-21-37(53-35)39-41-42(48-26(6)25(5)47-41)40(44-43(39)51-55-52-44)38-22-20-36(54-38)32-18-16-30(24-34(32)46)50-28(10-4)14-12-8-2/h15-24,27-28,49-50H,7-14H2,1-6H3
InChIKeyLNXFWWONDMXKSA-UHFFFAOYSA-N
XLogP14.08
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.11
LogP ≤ 514.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline with MolForge

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Related Compounds

N-butan-2-yl-4-[5-[4-[5-[4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]aniline
CID 155055966
3-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944501
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
3-fluoro-N-heptan-3-yl-4-methoxyaniline
CID 63944319
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
4-fluoro-N-heptan-3-yl-3-methoxyaniline
CID 114838067
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
4-[5-[4-(1,1-difluorobutoxy)phenyl]thiophen-2-yl]-9-[5-[4-(1,1-difluoroethoxy)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134536202
3-bromo-N-heptan-3-yl-4-methylaniline
CID 63946952
N-heptan-3-yl-3-(2-methyl-1,3-thiazol-4-yl)aniline
CID 63945706
4-[5-[(3E,5E)-5-fluorododeca-1,3,5-trien-4-yl]thiophen-2-yl]-7-[5-(2-fluoro-4-methylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 155032635
2-fluoro-N-heptan-3-yl-4-methylaniline
CID 63944900

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline?
The IUPAC name of 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline (CID 134531216) is 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline.
What is the SMILES notation for 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline?
The canonical SMILES for 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline is CCCCC(CC)Nc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(NC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline?
The InChIKey is LNXFWWONDMXKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N6S3/c1-7-11-13-27(9-3)49-29-15-17-31(33(45)23-29)35-19-21-37(53-35)39-41-42(48-26(6)25(5)47-41)40(44-43(39)51-55-52-44)38-22-20-36(54-38)32-18-16-30(24-34(32)46)50-28(10-4)14-12-8-2/h15-24,27-28,49-50H,7-14H2,1-6H3.
What are the key properties of 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline?
3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline has a molecular weight of 795.11 g/mol, XLogP of 14.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline is sourced from PubChem (CID 134531216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).