sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate

C23H25N3O3S — CID 89094397

IUPACsulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate
SMILESCC(C)(C)C1CCc2nc3c(-c4cccc(C(=O)OS)c4)c(C(N)=O)[nH]c3cc2C1
InChIInChI=1S/C23H25N3O3S/c1-23(2,3)15-7-8-16-14(10-15)11-17-19(25-16)18(20(26-17)21(24)27)12-5-4-6-13(9-12)22(28)29-30/h4-6,9,11,15,26,30H,7-8,10H2,1-3H3,(H2,24,27)
InChIKeyOFAGZNXKIUYULY-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.48
Rot. Bonds3

About sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate

sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate (PubChem CID 89094397) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate.

Molecular Properties

Compound Namesulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate
PubChem CID89094397
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namesulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate
SMILESCC(C)(C)C1CCc2nc3c(-c4cccc(C(=O)OS)c4)c(C(N)=O)[nH]c3cc2C1
InChIInChI=1S/C23H25N3O3S/c1-23(2,3)15-7-8-16-14(10-15)11-17-19(25-16)18(20(26-17)21(24)27)12-5-4-6-13(9-12)22(28)29-30/h4-6,9,11,15,26,30H,7-8,10H2,1-3H3,(H2,24,27)
InChIKeyOFAGZNXKIUYULY-UHFFFAOYSA-N
XLogP4.48
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate?
The IUPAC name of sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate (CID 89094397) is sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate.
What is the SMILES notation for sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate?
The canonical SMILES for sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate is CC(C)(C)C1CCc2nc3c(-c4cccc(C(=O)OS)c4)c(C(N)=O)[nH]c3cc2C1.
What is the InChIKey of sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate?
The InChIKey is OFAGZNXKIUYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-23(2,3)15-7-8-16-14(10-15)11-17-19(25-16)18(20(26-17)21(24)27)12-5-4-6-13(9-12)22(28)29-30/h4-6,9,11,15,26,30H,7-8,10H2,1-3H3,(H2,24,27).
What are the key properties of sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate?
sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 3-(7-tert-butyl-2-carbamoyl-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]quinolin-3-yl)benzoate is sourced from PubChem (CID 89094397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).