[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone

C34H24Br2O2S2 — CID 10794720

IUPAC[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccc(Br)cc2)C1c1ccc(C2C(C(=O)c3cccs3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H24Br2O2S2/c35-23-13-9-21(10-14-23)29-27(31(29)33(37)25-3-1-17-39-25)19-5-7-20(8-6-19)28-30(22-11-15-24(36)16-12-22)32(28)34(38)26-4-2-18-40-26/h1-18,27-32H
InChIKeyDIJOJQJRIUNUKQ-UHFFFAOYSA-N
MW688.51 g/mol
LogP10.09
Rot. Bonds8

About [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone

[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone (PubChem CID 10794720) has the molecular formula C34H24Br2O2S2 and a molecular weight of 688.51 g/mol. Its IUPAC name is [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone
PubChem CID10794720
Molecular FormulaC34H24Br2O2S2
Molecular Weight688.51 g/mol
Exact Mass685.96
IUPAC Name[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccc(Br)cc2)C1c1ccc(C2C(C(=O)c3cccs3)C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H24Br2O2S2/c35-23-13-9-21(10-14-23)29-27(31(29)33(37)25-3-1-17-39-25)19-5-7-20(8-6-19)28-30(22-11-15-24(36)16-12-22)32(28)34(38)26-4-2-18-40-26/h1-18,27-32H
InChIKeyDIJOJQJRIUNUKQ-UHFFFAOYSA-N
XLogP10.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.51
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-thiophen-2-ylethanone
CID 12751639
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119
N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
(4S,5R)-4-(4-bromophenyl)-5-(thiophene-2-carbonyl)-5-thiophen-2-yloxolan-2-one
CID 101447748
azetidin-3-yl(thiophen-2-yl)methanone
CID 58080702
5-(4-bromophenyl)-1-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 44510049
N-[(S)-(4-bromophenyl)-phenylmethyl]thiophene-2-carboxamide
CID 95151159
(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 124787347
CID 11204853
CID 11204853
thiophene-2-carboxylic acid;dihydrochloride
CID 142681507
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone (CID 10794720) is [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone is O=C(c1cccs1)C1C(c2ccc(Br)cc2)C1c1ccc(C2C(C(=O)c3cccs3)C2c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone?
The InChIKey is DIJOJQJRIUNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br2O2S2/c35-23-13-9-21(10-14-23)29-27(31(29)33(37)25-3-1-17-39-25)19-5-7-20(8-6-19)28-30(22-11-15-24(36)16-12-22)32(28)34(38)26-4-2-18-40-26/h1-18,27-32H.
What are the key properties of [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone?
[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone has a molecular weight of 688.51 g/mol, XLogP of 10.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10794720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).