1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane

C47H41N9O6S — CID 160542932

IUPAC1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane
SMILESC.O=C(CCC(=O)c1ccccn1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1cccs1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1ncccn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H13N3O2.C15H12N4O2.C15H12N2O2S.CH4/c20-15(6-7-16(21)13-3-1-2-8-17-13)11-4-5-12-14(9-11)19-10-18-12;20-13(4-5-14(21)15-16-6-1-7-17-15)10-2-3-11-12(8-10)19-9-18-11;18-13(5-6-14(19)15-2-1-7-20-15)10-3-4-11-12(8-10)17-9-16-11;/h1-5,8-10H,6-7H2,(H,18,19);1-3,6-9H,4-5H2,(H,18,19);1-4,7-9H,5-6H2,(H,16,17);1H4
InChIKeyQXANILHIHGVHPL-UHFFFAOYSA-N
MW859.97 g/mol
LogP9.11
Rot. Bonds15

About 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane

1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane (PubChem CID 160542932) has the molecular formula C47H41N9O6S and a molecular weight of 859.97 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane
PubChem CID160542932
Molecular FormulaC47H41N9O6S
Molecular Weight859.97 g/mol
Exact Mass859.29
IUPAC Name1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane
SMILESC.O=C(CCC(=O)c1ccccn1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1cccs1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1ncccn1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H13N3O2.C15H12N4O2.C15H12N2O2S.CH4/c20-15(6-7-16(21)13-3-1-2-8-17-13)11-4-5-12-14(9-11)19-10-18-12;20-13(4-5-14(21)15-16-6-1-7-17-15)10-2-3-11-12(8-10)19-9-18-11;18-13(5-6-14(19)15-2-1-7-20-15)10-3-4-11-12(8-10)17-9-16-11;/h1-5,8-10H,6-7H2,(H,18,19);1-3,6-9H,4-5H2,(H,18,19);1-4,7-9H,5-6H2,(H,16,17);1H4
InChIKeyQXANILHIHGVHPL-UHFFFAOYSA-N
XLogP9.11
TPSA227.13 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.97
LogP ≤ 59.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane (CID 160542932) is 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane is C.O=C(CCC(=O)c1ccccn1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1cccs1)c1ccc2nc[nH]c2c1.O=C(CCC(=O)c1ncccn1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane?
The InChIKey is QXANILHIHGVHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2.C15H12N4O2.C15H12N2O2S.CH4/c20-15(6-7-16(21)13-3-1-2-8-17-13)11-4-5-12-14(9-11)19-10-18-12;20-13(4-5-14(21)15-16-6-1-7-17-15)10-2-3-11-12(8-10)19-9-18-11;18-13(5-6-14(19)15-2-1-7-20-15)10-3-4-11-12(8-10)17-9-16-11;/h1-5,8-10H,6-7H2,(H,18,19);1-3,6-9H,4-5H2,(H,18,19);1-4,7-9H,5-6H2,(H,16,17);1H4.
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane?
1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane has a molecular weight of 859.97 g/mol, XLogP of 9.11, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3H-benzimidazol-5-yl)-4-thiophen-2-ylbutane-1,4-dione;methane is sourced from PubChem (CID 160542932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).