1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide

C16H16Br2N2O2S2 — CID 2878615

IUPAC1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIInChI=1S/C16H15BrN2O2S2.BrH/c1-3-21-10-4-5-12-11(8-10)18-16(19(12)2)22-9-13(20)14-6-7-15(17)23-14;/h4-8H,3,9H2,1-2H3;1H
InChIKeyRTPMKHAYJICPHZ-UHFFFAOYSA-N
MW492.26 g/mol
LogP5.35
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide

1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide (PubChem CID 2878615) has the molecular formula C16H16Br2N2O2S2 and a molecular weight of 492.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide
PubChem CID2878615
Molecular FormulaC16H16Br2N2O2S2
Molecular Weight492.26 g/mol
Exact Mass489.90
IUPAC Name1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide
SMILESBr.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C
InChIInChI=1S/C16H15BrN2O2S2.BrH/c1-3-21-10-4-5-12-11(8-10)18-16(19(12)2)22-9-13(20)14-6-7-15(17)23-14;/h4-8H,3,9H2,1-2H3;1H
InChIKeyRTPMKHAYJICPHZ-UHFFFAOYSA-N
XLogP5.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.26
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide (CID 2878615) is 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide is Br.CCOc1ccc2c(c1)nc(SCC(=O)c1ccc(Br)s1)n2C.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide?
The InChIKey is RTPMKHAYJICPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S2.BrH/c1-3-21-10-4-5-12-11(8-10)18-16(19(12)2)22-9-13(20)14-6-7-15(17)23-14;/h4-8H,3,9H2,1-2H3;1H.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide?
1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide has a molecular weight of 492.26 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(5-ethoxy-1-methylbenzimidazol-2-yl)sulfanylethanone;hydrobromide is sourced from PubChem (CID 2878615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).