4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide

C23H21N5O3S — CID 11048585

IUPAC4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4cnc[nH]4)cc3)cncc2s1
InChIInChI=1S/C23H21N5O3S/c1-24-23(30)20-10-18-19(12-25-13-21(18)32-20)31-17-5-2-15(3-6-17)4-7-22(29)27-9-8-16-11-26-14-28-16/h2-7,10-14H,8-9H2,1H3,(H,24,30)(H,26,28)(H,27,29)/b7-4+
InChIKeyBVCLTERVHSQEQJ-QPJJXVBHSA-N
MW447.52 g/mol
LogP3.54
Rot. Bonds8

About 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide

4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide (PubChem CID 11048585) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
PubChem CID11048585
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Name4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4cnc[nH]4)cc3)cncc2s1
InChIInChI=1S/C23H21N5O3S/c1-24-23(30)20-10-18-19(12-25-13-21(18)32-20)31-17-5-2-15(3-6-17)4-7-22(29)27-9-8-16-11-26-14-28-16/h2-7,10-14H,8-9H2,1H3,(H,24,30)(H,26,28)(H,27,29)/b7-4+
InChIKeyBVCLTERVHSQEQJ-QPJJXVBHSA-N
XLogP3.54
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide (CID 11048585) is 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide is CNC(=O)c1cc2c(Oc3ccc(/C=C/C(=O)NCCc4cnc[nH]4)cc3)cncc2s1.
What is the InChIKey of 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is BVCLTERVHSQEQJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-24-23(30)20-10-18-19(12-25-13-21(18)32-20)31-17-5-2-15(3-6-17)4-7-22(29)27-9-8-16-11-26-14-28-16/h2-7,10-14H,8-9H2,1H3,(H,24,30)(H,26,28)(H,27,29)/b7-4+.
What are the key properties of 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide?
4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxoprop-1-enyl]phenoxy]-N-methylthieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11048585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).