5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide

C39H48N4O3S4 — CID 163884086

IUPAC5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
SMILESC=S(CCCSC(SCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21)OC
InChIInChI=1S/C39H48N4O3S4/c1-46-50(2)25-13-24-48-38(47-23-12-22-40-35(44)21-11-10-20-34-37-31(27-49-34)41-39(45)42-37)36-29-16-6-8-18-32(29)43(26-28-14-4-3-5-15-28)33-19-9-7-17-30(33)36/h3-9,14-19,31,34,37H,2,10-13,20-27H2,1H3,(H,40,44)(H2,41,42,45)/t31-,34?,37-,50?/m1/s1
InChIKeyPVUTZYPVHJHCIB-KRNQFZHRSA-N
MW749.11 g/mol
LogP8.41
Rot. Bonds18

About 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide

5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide (PubChem CID 163884086) has the molecular formula C39H48N4O3S4 and a molecular weight of 749.11 g/mol. Its IUPAC name is 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide.

Molecular Properties

Compound Name5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
PubChem CID163884086
Molecular FormulaC39H48N4O3S4
Molecular Weight749.11 g/mol
Exact Mass748.26
IUPAC Name5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide
SMILESC=S(CCCSC(SCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21)OC
InChIInChI=1S/C39H48N4O3S4/c1-46-50(2)25-13-24-48-38(47-23-12-22-40-35(44)21-11-10-20-34-37-31(27-49-34)41-39(45)42-37)36-29-16-6-8-18-32(29)43(26-28-14-4-3-5-15-28)33-19-9-7-17-30(33)36/h3-9,14-19,31,34,37H,2,10-13,20-27H2,1H3,(H,40,44)(H2,41,42,45)/t31-,34?,37-,50?/m1/s1
InChIKeyPVUTZYPVHJHCIB-KRNQFZHRSA-N
XLogP8.41
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.11
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide with MolForge

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Related Compounds

methyl 12-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]dodecanoate
CID 10507245
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]butanoylamino]benzoic acid
CID 175907968
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
N-butyl-6-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanamide
CID 177242331
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[3-[2-[2-[3-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 51340998
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanamide
CID 124786589
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[6-(prop-2-enoylamino)hexyl]pentanamide
CID 178169159
N-octyl-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 85258617
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-hexylpentanamide
CID 10520289
(2,5-dihydroxypyrrol-1-yl) 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 90865614
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide?
The IUPAC name of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide (CID 163884086) is 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide.
What is the SMILES notation for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide?
The canonical SMILES for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide is C=S(CCCSC(SCCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)=C1c2ccccc2N(Cc2ccccc2)c2ccccc21)OC.
What is the InChIKey of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide?
The InChIKey is PVUTZYPVHJHCIB-KRNQFZHRSA-N. The full InChI is InChI=1S/C39H48N4O3S4/c1-46-50(2)25-13-24-48-38(47-23-12-22-40-35(44)21-11-10-20-34-37-31(27-49-34)41-39(45)42-37)36-29-16-6-8-18-32(29)43(26-28-14-4-3-5-15-28)33-19-9-7-17-30(33)36/h3-9,14-19,31,34,37H,2,10-13,20-27H2,1H3,(H,40,44)(H2,41,42,45)/t31-,34?,37-,50?/m1/s1.
What are the key properties of 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide?
5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide has a molecular weight of 749.11 g/mol, XLogP of 8.41, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(10-benzylacridin-9-ylidene)-[3-[methoxy(methylidene)-λ4-sulfanyl]propylsulfanyl]methyl]sulfanylpropyl]pentanamide is sourced from PubChem (CID 163884086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).