2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline

C23H31N3O3S — CID 14578630

IUPAC2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCCOc1cc2nc(SCc3c(N(C)C)cc(C)c(OC)c3C)[nH]c2cc1OCC
InChIInChI=1S/C23H31N3O3S/c1-8-28-20-11-17-18(12-21(20)29-9-2)25-23(24-17)30-13-16-15(4)22(27-7)14(3)10-19(16)26(5)6/h10-12H,8-9,13H2,1-7H3,(H,24,25)
InChIKeyLCMZNDAQUMVKDR-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.34
Rot. Bonds9

About 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline

2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline (PubChem CID 14578630) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline.

Molecular Properties

Compound Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline
PubChem CID14578630
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline
SMILESCCOc1cc2nc(SCc3c(N(C)C)cc(C)c(OC)c3C)[nH]c2cc1OCC
InChIInChI=1S/C23H31N3O3S/c1-8-28-20-11-17-18(12-21(20)29-9-2)25-23(24-17)30-13-16-15(4)22(27-7)14(3)10-19(16)26(5)6/h10-12H,8-9,13H2,1-7H3,(H,24,25)
InChIKeyLCMZNDAQUMVKDR-UHFFFAOYSA-N
XLogP5.34
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The IUPAC name of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline (CID 14578630) is 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline.
What is the SMILES notation for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The canonical SMILES for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline is CCOc1cc2nc(SCc3c(N(C)C)cc(C)c(OC)c3C)[nH]c2cc1OCC.
What is the InChIKey of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline?
The InChIKey is LCMZNDAQUMVKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-8-28-20-11-17-18(12-21(20)29-9-2)25-23(24-17)30-13-16-15(4)22(27-7)14(3)10-19(16)26(5)6/h10-12H,8-9,13H2,1-7H3,(H,24,25).
What are the key properties of 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline?
2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline has a molecular weight of 429.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-methoxy-N,N,3,5-tetramethylaniline is sourced from PubChem (CID 14578630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).