benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate

C30H25BrO4S — CID 118480393

IUPACbenzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Br)cc4C(=O)OCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C30H25BrO4S/c1-2-34-29(33)30(16-17-30)24-14-12-22(13-15-24)21-8-10-23(11-9-21)27-25(18-26(31)36-27)28(32)35-19-20-6-4-3-5-7-20/h3-15,18H,2,16-17,19H2,1H3
InChIKeyDGCWJTRTQDJYHQ-UHFFFAOYSA-N
MW561.50 g/mol
LogP7.80
Rot. Bonds8

About benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate

benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate (PubChem CID 118480393) has the molecular formula C30H25BrO4S and a molecular weight of 561.50 g/mol. Its IUPAC name is benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate
PubChem CID118480393
Molecular FormulaC30H25BrO4S
Molecular Weight561.50 g/mol
Exact Mass560.07
IUPAC Namebenzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Br)cc4C(=O)OCc4ccccc4)cc3)cc2)CC1
InChIInChI=1S/C30H25BrO4S/c1-2-34-29(33)30(16-17-30)24-14-12-22(13-15-24)21-8-10-23(11-9-21)27-25(18-26(31)36-27)28(32)35-19-20-6-4-3-5-7-20/h3-15,18H,2,16-17,19H2,1H3
InChIKeyDGCWJTRTQDJYHQ-UHFFFAOYSA-N
XLogP7.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate?
The IUPAC name of benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate (CID 118480393) is benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate.
What is the SMILES notation for benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate?
The canonical SMILES for benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate is CCOC(=O)C1(c2ccc(-c3ccc(-c4sc(Br)cc4C(=O)OCc4ccccc4)cc3)cc2)CC1.
What is the InChIKey of benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate?
The InChIKey is DGCWJTRTQDJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrO4S/c1-2-34-29(33)30(16-17-30)24-14-12-22(13-15-24)21-8-10-23(11-9-21)27-25(18-26(31)36-27)28(32)35-19-20-6-4-3-5-7-20/h3-15,18H,2,16-17,19H2,1H3.
What are the key properties of benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate?
benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate has a molecular weight of 561.50 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-bromo-2-[4-[4-(1-ethoxycarbonylcyclopropyl)phenyl]phenyl]thiophene-3-carboxylate is sourced from PubChem (CID 118480393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).