1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate

C31H28O3S4 — CID 143879249

IUPAC1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate
SMILESCCCC(OC=O)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(CC)OC)s5)cc4sc32)s1
InChIInChI=1S/C31H28O3S4/c1-4-6-23(34-17-32)27-14-12-25(36-27)19-8-10-21-29(16-19)38-30-20-9-7-18(15-28(20)37-31(21)30)24-11-13-26(35-24)22(5-2)33-3/h7-17,22-23H,4-6H2,1-3H3
InChIKeyUXFWARARAWJEOT-UHFFFAOYSA-N
MW576.83 g/mol
LogP10.84
Rot. Bonds10

About 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate

1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate (PubChem CID 143879249) has the molecular formula C31H28O3S4 and a molecular weight of 576.83 g/mol. Its IUPAC name is 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate.

Molecular Properties

Compound Name1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate
PubChem CID143879249
Molecular FormulaC31H28O3S4
Molecular Weight576.83 g/mol
Exact Mass576.09
IUPAC Name1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate
SMILESCCCC(OC=O)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(CC)OC)s5)cc4sc32)s1
InChIInChI=1S/C31H28O3S4/c1-4-6-23(34-17-32)27-14-12-25(36-27)19-8-10-21-29(16-19)38-30-20-9-7-18(15-28(20)37-31(21)30)24-11-13-26(35-24)22(5-2)33-3/h7-17,22-23H,4-6H2,1-3H3
InChIKeyUXFWARARAWJEOT-UHFFFAOYSA-N
XLogP10.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate?
The IUPAC name of 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate (CID 143879249) is 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate.
What is the SMILES notation for 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate?
The canonical SMILES for 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate is CCCC(OC=O)c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(C(CC)OC)s5)cc4sc32)s1.
What is the InChIKey of 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate?
The InChIKey is UXFWARARAWJEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O3S4/c1-4-6-23(34-17-32)27-14-12-25(36-27)19-8-10-21-29(16-19)38-30-20-9-7-18(15-28(20)37-31(21)30)24-11-13-26(35-24)22(5-2)33-3/h7-17,22-23H,4-6H2,1-3H3.
What are the key properties of 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate?
1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate has a molecular weight of 576.83 g/mol, XLogP of 10.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-[5-(1-methoxypropyl)thiophen-2-yl]-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]thiophen-2-yl]butyl formate is sourced from PubChem (CID 143879249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).