2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline

C24H24N4S2 — CID 19962988

IUPAC2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCSc1ccnc(CSc3nc4ccccc4[nH]3)c1)C2
InChIInChI=1S/C24H24N4S2/c1-2-6-19-16-28(12-10-18(19)5-1)13-14-29-21-9-11-25-20(15-21)17-30-24-26-22-7-3-4-8-23(22)27-24/h1-9,11,15H,10,12-14,16-17H2,(H,26,27)
InChIKeyNSBQLAQMTSFMTN-UHFFFAOYSA-N
MW432.62 g/mol
LogP5.40
Rot. Bonds7

About 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline

2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 19962988) has the molecular formula C24H24N4S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID19962988
Molecular FormulaC24H24N4S2
Molecular Weight432.62 g/mol
Exact Mass432.14
IUPAC Name2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCSc1ccnc(CSc3nc4ccccc4[nH]3)c1)C2
InChIInChI=1S/C24H24N4S2/c1-2-6-19-16-28(12-10-18(19)5-1)13-14-29-21-9-11-25-20(15-21)17-30-24-26-22-7-3-4-8-23(22)27-24/h1-9,11,15H,10,12-14,16-17H2,(H,26,27)
InChIKeyNSBQLAQMTSFMTN-UHFFFAOYSA-N
XLogP5.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline (CID 19962988) is 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCSc1ccnc(CSc3nc4ccccc4[nH]3)c1)C2.
What is the InChIKey of 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NSBQLAQMTSFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S2/c1-2-6-19-16-28(12-10-18(19)5-1)13-14-29-21-9-11-25-20(15-21)17-30-24-26-22-7-3-4-8-23(22)27-24/h1-9,11,15H,10,12-14,16-17H2,(H,26,27).
What are the key properties of 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline?
2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 432.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-pyridinyl]sulfanyl]ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 19962988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).