(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C36H46Br2N6O7S — CID 159809013

IUPAC(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1
InChIInChI=1S/C36H46Br2N6O7S/c37-24-7-9-31-28(18-24)29-19-25(38)8-10-32(29)44(31)20-27(46)22-51-34-21-43(42-41-34)11-13-49-15-17-50-16-14-48-12-3-5-26(45)4-1-2-6-33-35-30(23-52-33)39-36(47)40-35/h7-10,18-19,21,27,30,33,35,46H,1-6,11-17,20,22-23H2,(H2,39,40,47)/t27?,30-,33-,35-/m0/s1
InChIKeyNKTVUSUSGRLWFH-RVCGAPMASA-N
MW866.67 g/mol
LogP5.48
Rot. Bonds23

About (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 159809013) has the molecular formula C36H46Br2N6O7S and a molecular weight of 866.67 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID159809013
Molecular FormulaC36H46Br2N6O7S
Molecular Weight866.67 g/mol
Exact Mass864.15
IUPAC Name(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1
InChIInChI=1S/C36H46Br2N6O7S/c37-24-7-9-31-28(18-24)29-19-25(38)8-10-32(29)44(31)20-27(46)22-51-34-21-43(42-41-34)11-13-49-15-17-50-16-14-48-12-3-5-26(45)4-1-2-6-33-35-30(23-52-33)39-36(47)40-35/h7-10,18-19,21,27,30,33,35,46H,1-6,11-17,20,22-23H2,(H2,39,40,47)/t27?,30-,33-,35-/m0/s1
InChIKeyNKTVUSUSGRLWFH-RVCGAPMASA-N
XLogP5.48
TPSA150.99 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.67
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one 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 (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 159809013) is (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1.
What is the InChIKey of (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is NKTVUSUSGRLWFH-RVCGAPMASA-N. The full InChI is InChI=1S/C36H46Br2N6O7S/c37-24-7-9-31-28(18-24)29-19-25(38)8-10-32(29)44(31)20-27(46)22-51-34-21-43(42-41-34)11-13-49-15-17-50-16-14-48-12-3-5-26(45)4-1-2-6-33-35-30(23-52-33)39-36(47)40-35/h7-10,18-19,21,27,30,33,35,46H,1-6,11-17,20,22-23H2,(H2,39,40,47)/t27?,30-,33-,35-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 866.67 g/mol, XLogP of 5.48, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 159809013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).