2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole

C39H44ClN9O4S2 — CID 161044941

IUPAC2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
SMILESCOCCCOc1ccnc(CCl)c1C.COCCCOc1ccnc(CSc2nc3cc4nc[nH]c4cc3[nH]2)c1C.S=c1[nH]c2cc3c(cc2[nH]1)N=CC3
InChIInChI=1S/C19H21N5O2S.C11H16ClNO2.C9H7N3S/c1-12-17(20-5-4-18(12)26-7-3-6-25-2)10-27-19-23-15-8-13-14(22-11-21-13)9-16(15)24-19;1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2;13-9-11-7-3-5-1-2-10-6(5)4-8(7)12-9/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,21,22)(H,23,24);4-5H,3,6-8H2,1-2H3;2-4H,1H2,(H2,11,12,13)
InChIKeyUBJMFPYYYAHOQK-UHFFFAOYSA-N
MW802.43 g/mol
LogP8.88
Rot. Bonds14

About 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole

2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole (PubChem CID 161044941) has the molecular formula C39H44ClN9O4S2 and a molecular weight of 802.43 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
PubChem CID161044941
Molecular FormulaC39H44ClN9O4S2
Molecular Weight802.43 g/mol
Exact Mass801.26
IUPAC Name2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole
SMILESCOCCCOc1ccnc(CCl)c1C.COCCCOc1ccnc(CSc2nc3cc4nc[nH]c4cc3[nH]2)c1C.S=c1[nH]c2cc3c(cc2[nH]1)N=CC3
InChIInChI=1S/C19H21N5O2S.C11H16ClNO2.C9H7N3S/c1-12-17(20-5-4-18(12)26-7-3-6-25-2)10-27-19-23-15-8-13-14(22-11-21-13)9-16(15)24-19;1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2;13-9-11-7-3-5-1-2-10-6(5)4-8(7)12-9/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,21,22)(H,23,24);4-5H,3,6-8H2,1-2H3;2-4H,1H2,(H2,11,12,13)
InChIKeyUBJMFPYYYAHOQK-UHFFFAOYSA-N
XLogP8.88
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.43
LogP ≤ 58.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole (CID 161044941) is 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole is COCCCOc1ccnc(CCl)c1C.COCCCOc1ccnc(CSc2nc3cc4nc[nH]c4cc3[nH]2)c1C.S=c1[nH]c2cc3c(cc2[nH]1)N=CC3.
What is the InChIKey of 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole?
The InChIKey is UBJMFPYYYAHOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S.C11H16ClNO2.C9H7N3S/c1-12-17(20-5-4-18(12)26-7-3-6-25-2)10-27-19-23-15-8-13-14(22-11-21-13)9-16(15)24-19;1-9-10(8-12)13-5-4-11(9)15-7-3-6-14-2;13-9-11-7-3-5-1-2-10-6(5)4-8(7)12-9/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,21,22)(H,23,24);4-5H,3,6-8H2,1-2H3;2-4H,1H2,(H2,11,12,13).
What are the key properties of 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole?
2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole has a molecular weight of 802.43 g/mol, XLogP of 8.88, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3-methoxypropoxy)-3-methylpyridine;3,7-dihydro-1H-pyrrolo[2,3-f]benzimidazole-2-thione;2-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfanyl]-3,5-dihydroimidazo[4,5-f]benzimidazole is sourced from PubChem (CID 161044941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).