2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole

C30H22OS2 — CID 144585700

IUPAC2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESC=C/C(=C\C=C/C)Oc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1
InChIInChI=1S/C30H22OS2/c1-4-6-7-23(5-2)31-24-14-11-21(12-15-24)9-10-22-13-17-26-28(19-22)33-29-25-16-8-20(3)18-27(25)32-30(26)29/h4-8,11-19H,2H2,1,3H3/b6-4-,23-7+
InChIKeyYBINFABIVRROIG-NXMMJKDVSA-N
MW462.64 g/mol
LogP9.00
Rot. Bonds4

About 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole

2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 144585700) has the molecular formula C30H22OS2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID144585700
Molecular FormulaC30H22OS2
Molecular Weight462.64 g/mol
Exact Mass462.11
IUPAC Name2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESC=C/C(=C\C=C/C)Oc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1
InChIInChI=1S/C30H22OS2/c1-4-6-7-23(5-2)31-24-14-11-21(12-15-24)9-10-22-13-17-26-28(19-22)33-29-25-16-8-20(3)18-27(25)32-30(26)29/h4-8,11-19H,2H2,1,3H3/b6-4-,23-7+
InChIKeyYBINFABIVRROIG-NXMMJKDVSA-N
XLogP9.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 144585700) is 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole is C=C/C(=C\C=C/C)Oc1ccc(C#Cc2ccc3c(c2)sc2c4ccc(C)cc4sc32)cc1.
What is the InChIKey of 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is YBINFABIVRROIG-NXMMJKDVSA-N. The full InChI is InChI=1S/C30H22OS2/c1-4-6-7-23(5-2)31-24-14-11-21(12-15-24)9-10-22-13-17-26-28(19-22)33-29-25-16-8-20(3)18-27(25)32-30(26)29/h4-8,11-19H,2H2,1,3H3/b6-4-,23-7+.
What are the key properties of 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole?
2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 462.64 g/mol, XLogP of 9.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyphenyl]ethynyl]-7-methyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 144585700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).