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

C37H40N4S3 — CID 155055966

IUPACN-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
SMILESCCCCC(CC)Nc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(NC(C)CC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C37H40N4S3/c1-5-8-9-27(7-3)39-29-16-12-26(13-17-29)33-21-23-35(43-33)31-19-18-30(36-37(31)41-44-40-36)34-22-20-32(42-34)25-10-14-28(15-11-25)38-24(4)6-2/h10-24,27,38-39H,5-9H2,1-4H3
InChIKeyHINULCHEUOFJPU-UHFFFAOYSA-N
MW636.96 g/mol
LogP12.07
Rot. Bonds13

About 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

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 (PubChem CID 155055966) has the molecular formula C37H40N4S3 and a molecular weight of 636.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID155055966
Molecular FormulaC37H40N4S3
Molecular Weight636.96 g/mol
Exact Mass636.24
IUPAC NameN-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
SMILESCCCCC(CC)Nc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(NC(C)CC)cc5)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C37H40N4S3/c1-5-8-9-27(7-3)39-29-16-12-26(13-17-29)33-21-23-35(43-33)31-19-18-30(36-37(31)41-44-40-36)34-22-20-32(42-34)25-10-14-28(15-11-25)38-24(4)6-2/h10-24,27,38-39H,5-9H2,1-4H3
InChIKeyHINULCHEUOFJPU-UHFFFAOYSA-N
XLogP12.07
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Nc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(NC(C)CC)cc5)s4)c4nsnc34)s2)cc1.
What is the InChIKey of 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?
The InChIKey is HINULCHEUOFJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4S3/c1-5-8-9-27(7-3)39-29-16-12-26(13-17-29)33-21-23-35(43-33)31-19-18-30(36-37(31)41-44-40-36)34-22-20-32(42-34)25-10-14-28(15-11-25)38-24(4)6-2/h10-24,27,38-39H,5-9H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 636.96 g/mol, XLogP of 12.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155055966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).