methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate

C28H26N6O5S — CID 70253975

IUPACmethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H13N3O2S.C13H13N3O3/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h2-9H,1H3,(H2,16,17,18,19);4-7H,2-3H2,1H3,(H2,14,15,16,18)
InChIKeyIYJUFTSYJJNDBK-UHFFFAOYSA-N
MW558.62 g/mol
LogP6.23
Rot. Bonds6

About methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate

methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate (PubChem CID 70253975) has the molecular formula C28H26N6O5S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
PubChem CID70253975
Molecular FormulaC28H26N6O5S
Molecular Weight558.62 g/mol
Exact Mass558.17
IUPAC Namemethyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILESCOC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H13N3O2S.C13H13N3O3/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h2-9H,1H3,(H2,16,17,18,19);4-7H,2-3H2,1H3,(H2,14,15,16,18)
InChIKeyIYJUFTSYJJNDBK-UHFFFAOYSA-N
XLogP6.23
TPSA151.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The IUPAC name of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate (CID 70253975) is methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate.
What is the SMILES notation for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The canonical SMILES for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate is COC(=O)Nc1nc2ccc(C(=O)C3CC3)cc2[nH]1.COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1.
What is the InChIKey of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
The InChIKey is IYJUFTSYJJNDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S.C13H13N3O3/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10;1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h2-9H,1H3,(H2,16,17,18,19);4-7H,2-3H2,1H3,(H2,14,15,16,18).
What are the key properties of methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate?
methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate has a molecular weight of 558.62 g/mol, XLogP of 6.23, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(cyclopropanecarbonyl)-1H-benzimidazol-2-yl]carbamate;methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate is sourced from PubChem (CID 70253975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).