methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate

C24H28N4O5S — CID 118338875

IUPACmethyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC[C@H]2CO)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O5S/c1-33-24(30)20-21(28(31)32)22(34-23(20)26-11-5-8-17(26)13-29)15-9-10-19-18(12-15)25-14-27(19)16-6-3-2-4-7-16/h9-10,12,14,16-17,29H,2-8,11,13H2,1H3/t17-/m0/s1
InChIKeyNRKKGUHMFHIPSA-KRWDZBQOSA-N
MW484.58 g/mol
LogP4.93
Rot. Bonds6

About methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate

methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate (PubChem CID 118338875) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate
PubChem CID118338875
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Namemethyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC[C@H]2CO)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C24H28N4O5S/c1-33-24(30)20-21(28(31)32)22(34-23(20)26-11-5-8-17(26)13-29)15-9-10-19-18(12-15)25-14-27(19)16-6-3-2-4-7-16/h9-10,12,14,16-17,29H,2-8,11,13H2,1H3/t17-/m0/s1
InChIKeyNRKKGUHMFHIPSA-KRWDZBQOSA-N
XLogP4.93
TPSA110.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate?
The IUPAC name of methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate (CID 118338875) is methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate?
The canonical SMILES for methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate is COC(=O)c1c(N2CCC[C@H]2CO)sc(-c2ccc3c(c2)ncn3C2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate?
The InChIKey is NRKKGUHMFHIPSA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-33-24(30)20-21(28(31)32)22(34-23(20)26-11-5-8-17(26)13-29)15-9-10-19-18(12-15)25-14-27(19)16-6-3-2-4-7-16/h9-10,12,14,16-17,29H,2-8,11,13H2,1H3/t17-/m0/s1.
What are the key properties of methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate?
methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-cyclohexylbenzimidazol-5-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-nitrothiophene-3-carboxylate is sourced from PubChem (CID 118338875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).