10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole

C52H53N5S7 — CID 118530645

IUPAC10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole
SMILESCCCCCCc1cnc(-c2ncc(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cnc(-c9ncc(CCCCCC)s9)s8)s7)cc6n(CCCCCC)c54)s3)s2)s1
InChIInChI=1S/C52H53N5S7/c1-4-7-10-13-16-35-29-53-49(58-35)51-55-31-45(63-51)42-24-22-40(60-42)33-18-20-37-39(27-33)57(26-15-12-9-6-3)47-38-21-19-34(28-44(38)62-48(37)47)41-23-25-43(61-41)46-32-56-52(64-46)50-54-30-36(59-50)17-14-11-8-5-2/h18-25,27-32H,4-17,26H2,1-3H3
InChIKeyAQHVWWGJFDHUOQ-UHFFFAOYSA-N
MW972.50 g/mol
LogP18.79
Rot. Bonds21

About 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole

10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole (PubChem CID 118530645) has the molecular formula C52H53N5S7 and a molecular weight of 972.50 g/mol. Its IUPAC name is 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole
PubChem CID118530645
Molecular FormulaC52H53N5S7
Molecular Weight972.50 g/mol
Exact Mass971.23
IUPAC Name10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole
SMILESCCCCCCc1cnc(-c2ncc(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cnc(-c9ncc(CCCCCC)s9)s8)s7)cc6n(CCCCCC)c54)s3)s2)s1
InChIInChI=1S/C52H53N5S7/c1-4-7-10-13-16-35-29-53-49(58-35)51-55-31-45(63-51)42-24-22-40(60-42)33-18-20-37-39(27-33)57(26-15-12-9-6-3)47-38-21-19-34(28-44(38)62-48(37)47)41-23-25-43(61-41)46-32-56-52(64-46)50-54-30-36(59-50)17-14-11-8-5-2/h18-25,27-32H,4-17,26H2,1-3H3
InChIKeyAQHVWWGJFDHUOQ-UHFFFAOYSA-N
XLogP18.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.50
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole 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 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole (CID 118530645) is 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole is CCCCCCc1cnc(-c2ncc(-c3ccc(-c4ccc5c(c4)sc4c6ccc(-c7ccc(-c8cnc(-c9ncc(CCCCCC)s9)s8)s7)cc6n(CCCCCC)c54)s3)s2)s1.
What is the InChIKey of 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole?
The InChIKey is AQHVWWGJFDHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53N5S7/c1-4-7-10-13-16-35-29-53-49(58-35)51-55-31-45(63-51)42-24-22-40(60-42)33-18-20-37-39(27-33)57(26-15-12-9-6-3)47-38-21-19-34(28-44(38)62-48(37)47)41-23-25-43(61-41)46-32-56-52(64-46)50-54-30-36(59-50)17-14-11-8-5-2/h18-25,27-32H,4-17,26H2,1-3H3.
What are the key properties of 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole?
10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole has a molecular weight of 972.50 g/mol, XLogP of 18.79, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-2,7-bis[5-[2-(5-hexyl-1,3-thiazol-2-yl)-1,3-thiazol-5-yl]thiophen-2-yl]-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 118530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).