methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

C28H28N6O5S — CID 174845921

IUPACmethyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C16H13N3O3.C12H15N3O2S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-9H,1H3,(H2,17,18,19,21);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyABGJIANQKOYJSG-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.22
Rot. Bonds7

About methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate

methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 174845921) has the molecular formula C28H28N6O5S and a molecular weight of 560.64 g/mol. Its IUPAC name is methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
PubChem CID174845921
Molecular FormulaC28H28N6O5S
Molecular Weight560.64 g/mol
Exact Mass560.18
IUPAC Namemethyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIInChI=1S/C16H13N3O3.C12H15N3O2S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-9H,1H3,(H2,17,18,19,21);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKeyABGJIANQKOYJSG-UHFFFAOYSA-N
XLogP6.22
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate (CID 174845921) is methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1.COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is ABGJIANQKOYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3.C12H15N3O2S/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h2-9H,1H3,(H2,17,18,19,21);4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate?
methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 560.64 g/mol, XLogP of 6.22, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate;methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 174845921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).