(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate

C27H31N3O6S — CID 155886016

IUPAC(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
SMILESCC(C)(C)c1ccc(C(=O)N2C(=O)NC3C(CCCCC(=O)Oc4ccccc4[N+](=O)[O-])SCC32)cc1
InChIInChI=1S/C27H31N3O6S/c1-27(2,3)18-14-12-17(13-15-18)25(32)29-20-16-37-22(24(20)28-26(29)33)10-6-7-11-23(31)36-21-9-5-4-8-19(21)30(34)35/h4-5,8-9,12-15,20,22,24H,6-7,10-11,16H2,1-3H3,(H,28,33)
InChIKeyOSELJWZMRZIJEH-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.08
Rot. Bonds8

About (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate

(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate (PubChem CID 155886016) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate.

Molecular Properties

Compound Name(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
PubChem CID155886016
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate
SMILESCC(C)(C)c1ccc(C(=O)N2C(=O)NC3C(CCCCC(=O)Oc4ccccc4[N+](=O)[O-])SCC32)cc1
InChIInChI=1S/C27H31N3O6S/c1-27(2,3)18-14-12-17(13-15-18)25(32)29-20-16-37-22(24(20)28-26(29)33)10-6-7-11-23(31)36-21-9-5-4-8-19(21)30(34)35/h4-5,8-9,12-15,20,22,24H,6-7,10-11,16H2,1-3H3,(H,28,33)
InChIKeyOSELJWZMRZIJEH-UHFFFAOYSA-N
XLogP5.08
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The IUPAC name of (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate (CID 155886016) is (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate.
What is the SMILES notation for (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The canonical SMILES for (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate is CC(C)(C)c1ccc(C(=O)N2C(=O)NC3C(CCCCC(=O)Oc4ccccc4[N+](=O)[O-])SCC32)cc1.
What is the InChIKey of (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
The InChIKey is OSELJWZMRZIJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-27(2,3)18-14-12-17(13-15-18)25(32)29-20-16-37-22(24(20)28-26(29)33)10-6-7-11-23(31)36-21-9-5-4-8-19(21)30(34)35/h4-5,8-9,12-15,20,22,24H,6-7,10-11,16H2,1-3H3,(H,28,33).
What are the key properties of (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate?
(2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate has a molecular weight of 525.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 5-[3-(4-tert-butylbenzoyl)-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoate is sourced from PubChem (CID 155886016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).