1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole

C23H21BrN5O3S2- — CID 175370578

IUPAC1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole
SMILESNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(N(c2ccc(Br)s2)S(=O)[O-])C1
InChIInChI=1S/C23H22BrN5O3S2/c24-20-9-10-21(33-20)29(34(31)32)16-5-3-4-15(13-16)28-19-8-7-14(22(25)30)12-18(19)27-23(28)17-6-1-2-11-26-17/h1-2,6-12,15-16H,3-5,13H2,(H2,25,30)(H,31,32)/p-1
InChIKeyXMOHGELCIQPLAR-UHFFFAOYSA-M
MW559.49 g/mol
LogP4.81
Rot. Bonds6

About 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole

1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole (PubChem CID 175370578) has the molecular formula C23H21BrN5O3S2- and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole.

Molecular Properties

Compound Name1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole
PubChem CID175370578
Molecular FormulaC23H21BrN5O3S2-
Molecular Weight559.49 g/mol
Exact Mass558.03
IUPAC Name1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole
SMILESNC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(N(c2ccc(Br)s2)S(=O)[O-])C1
InChIInChI=1S/C23H22BrN5O3S2/c24-20-9-10-21(33-20)29(34(31)32)16-5-3-4-15(13-16)28-19-8-7-14(22(25)30)12-18(19)27-23(28)17-6-1-2-11-26-17/h1-2,6-12,15-16H,3-5,13H2,(H2,25,30)(H,31,32)/p-1
InChIKeyXMOHGELCIQPLAR-UHFFFAOYSA-M
XLogP4.81
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole?
The IUPAC name of 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole (CID 175370578) is 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole.
What is the SMILES notation for 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole?
The canonical SMILES for 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole is NC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCC(N(c2ccc(Br)s2)S(=O)[O-])C1.
What is the InChIKey of 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole?
The InChIKey is XMOHGELCIQPLAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22BrN5O3S2/c24-20-9-10-21(33-20)29(34(31)32)16-5-3-4-15(13-16)28-19-8-7-14(22(25)30)12-18(19)27-23(28)17-6-1-2-11-26-17/h1-2,6-12,15-16H,3-5,13H2,(H2,25,30)(H,31,32)/p-1.
What are the key properties of 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole?
1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole has a molecular weight of 559.49 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-bromothiophen-2-yl)-sulfinatoamino]cyclohexyl]-5-carbamoyl-2-pyridin-2-ylbenzimidazole is sourced from PubChem (CID 175370578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).