[2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid

C20H19N5O10S — CID 166791612

About [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid

[2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid (PubChem CID 166791612) has the molecular formula C20H19N5O10S and a molecular weight of 521.46 g/mol. Its IUPAC name is [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid
• PubChem CID: 166791612
• Molecular Formula: C20H19N5O10S
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.09
• IUPAC Name: [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid
• SMILES: O=C(O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1
• InChI: InChI=1S/C20H19N5O10S/c26-19(23-18-7-13-5-6-21-9-17(13)36-18)16(8-22-20(27)28)12-1-3-14(4-2-12)35-15(10-33-24(29)30)11-34-25(31)32/h1-7,9,15-16,22H,8,10-11H2,(H,23,26)(H,27,28)
• InChIKey: RNJQEXZNNSWULX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 205.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid?

The IUPAC name of [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid (CID 166791612) is [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid.

What is the SMILES notation for [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid?

The canonical SMILES for [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid is O=C(O)NCC(C(=O)Nc1cc2ccncc2s1)c1ccc(OC(CO[N+](=O)[O-])CO[N+](=O)[O-])cc1.

What is the InChIKey of [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid?

The InChIKey is RNJQEXZNNSWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O10S/c26-19(23-18-7-13-5-6-21-9-17(13)36-18)16(8-22-20(27)28)12-1-3-14(4-2-12)35-15(10-33-24(29)30)11-34-25(31)32/h1-7,9,15-16,22H,8,10-11H2,(H,23,26)(H,27,28).

What are the key properties of [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid?

[2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid has a molecular weight of 521.46 g/mol, XLogP of 2.45, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1,3-dinitrooxypropan-2-yloxy)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl]carbamic acid is sourced from PubChem (CID 166791612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).