4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate

C24H28ClN3O7S2 — CID 20768093

IUPAC4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1cccc(Cl)c1CN1CCc2sccc2C1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O7S2/c1-16(29)26-21(23(30)34-10-2-3-11-35-28(32)33)15-37-24(31)18-5-4-6-20(25)19(18)14-27-9-7-22-17(13-27)8-12-36-22/h4-6,8,12,21H,2-3,7,9-11,13-15H2,1H3,(H,26,29)
InChIKeyTULJRECTINBOPG-UHFFFAOYSA-N
MW570.09 g/mol
LogP3.87
Rot. Bonds13

About 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate

4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate (PubChem CID 20768093) has the molecular formula C24H28ClN3O7S2 and a molecular weight of 570.09 g/mol. Its IUPAC name is 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate.

Molecular Properties

Compound Name4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate
PubChem CID20768093
Molecular FormulaC24H28ClN3O7S2
Molecular Weight570.09 g/mol
Exact Mass569.11
IUPAC Name4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1cccc(Cl)c1CN1CCc2sccc2C1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C24H28ClN3O7S2/c1-16(29)26-21(23(30)34-10-2-3-11-35-28(32)33)15-37-24(31)18-5-4-6-20(25)19(18)14-27-9-7-22-17(13-27)8-12-36-22/h4-6,8,12,21H,2-3,7,9-11,13-15H2,1H3,(H,26,29)
InChIKeyTULJRECTINBOPG-UHFFFAOYSA-N
XLogP3.87
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate?
The IUPAC name of 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate (CID 20768093) is 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate.
What is the SMILES notation for 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate?
The canonical SMILES for 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate is CC(=O)NC(CSC(=O)c1cccc(Cl)c1CN1CCc2sccc2C1)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate?
The InChIKey is TULJRECTINBOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O7S2/c1-16(29)26-21(23(30)34-10-2-3-11-35-28(32)33)15-37-24(31)18-5-4-6-20(25)19(18)14-27-9-7-22-17(13-27)8-12-36-22/h4-6,8,12,21H,2-3,7,9-11,13-15H2,1H3,(H,26,29).
What are the key properties of 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate?
4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate has a molecular weight of 570.09 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl 2-acetamido-3-[3-chloro-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzoyl]sulfanylpropanoate is sourced from PubChem (CID 20768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).