5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene

C22H26Br2S3 — CID 71403239

IUPAC5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene
SMILESCC[C@H](C)Cc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2C[C@@H](C)CC)s1
InChIInChI=1S/C22H26Br2S3/c1-5-13(3)9-15-11-19(23)26-21(15)17-7-8-18(25-17)22-16(10-14(4)6-2)12-20(24)27-22/h7-8,11-14H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyMQNQNXMRNGWUSA-KBPBESRZSA-N
MW546.46 g/mol
LogP9.91
Rot. Bonds8

About 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene

5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene (PubChem CID 71403239) has the molecular formula C22H26Br2S3 and a molecular weight of 546.46 g/mol. Its IUPAC name is 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene.

Molecular Properties

Compound Name5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene
PubChem CID71403239
Molecular FormulaC22H26Br2S3
Molecular Weight546.46 g/mol
Exact Mass543.96
IUPAC Name5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene
SMILESCC[C@H](C)Cc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2C[C@@H](C)CC)s1
InChIInChI=1S/C22H26Br2S3/c1-5-13(3)9-15-11-19(23)26-21(15)17-7-8-18(25-17)22-16(10-14(4)6-2)12-20(24)27-22/h7-8,11-14H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1
InChIKeyMQNQNXMRNGWUSA-KBPBESRZSA-N
XLogP9.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene?
The IUPAC name of 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene (CID 71403239) is 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene.
What is the SMILES notation for 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene?
The canonical SMILES for 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene is CC[C@H](C)Cc1cc(Br)sc1-c1ccc(-c2sc(Br)cc2C[C@@H](C)CC)s1.
What is the InChIKey of 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene?
The InChIKey is MQNQNXMRNGWUSA-KBPBESRZSA-N. The full InChI is InChI=1S/C22H26Br2S3/c1-5-13(3)9-15-11-19(23)26-21(15)17-7-8-18(25-17)22-16(10-14(4)6-2)12-20(24)27-22/h7-8,11-14H,5-6,9-10H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene?
5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene has a molecular weight of 546.46 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene is sourced from PubChem (CID 71403239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).