N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide

C21H20N4O6S — CID 56663103

IUPACN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide
SMILESCOc1cc2nc(S(=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)c1ccco1
InChIInChI=1S/C21H20N4O6S/c1-28-16-6-7-22-15(19(16)30-3)11-32(27)21-24-12-9-14(18(29-2)10-13(12)25-21)23-20(26)17-5-4-8-31-17/h4-10H,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyDBMXVVGQPBSBJS-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide

N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide (PubChem CID 56663103) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide
PubChem CID56663103
Molecular FormulaC21H20N4O6S
Molecular Weight456.48 g/mol
Exact Mass456.11
IUPAC NameN-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide
SMILESCOc1cc2nc(S(=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)c1ccco1
InChIInChI=1S/C21H20N4O6S/c1-28-16-6-7-22-15(19(16)30-3)11-32(27)21-24-12-9-14(18(29-2)10-13(12)25-21)23-20(26)17-5-4-8-31-17/h4-10H,11H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyDBMXVVGQPBSBJS-UHFFFAOYSA-N
XLogP3.14
TPSA128.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide (CID 56663103) is N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide is COc1cc2nc(S(=O)Cc3nccc(OC)c3OC)[nH]c2cc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide?
The InChIKey is DBMXVVGQPBSBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-28-16-6-7-22-15(19(16)30-3)11-32(27)21-24-12-9-14(18(29-2)10-13(12)25-21)23-20(26)17-5-4-8-31-17/h4-10H,11H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide?
N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide has a molecular weight of 456.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-6-methoxy-3H-benzimidazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 56663103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).