(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide

C25H23N5O2S — CID 18450585

IUPAC(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H23N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-14H,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32)/b11-8+
InChIKeyHCKGGEPGRAIKER-DHZHZOJOSA-N
MW457.56 g/mol
LogP5.26
Rot. Bonds5

About (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide

(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide (PubChem CID 18450585) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
PubChem CID18450585
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H23N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-14H,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32)/b11-8+
InChIKeyHCKGGEPGRAIKER-DHZHZOJOSA-N
XLogP5.26
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide (CID 18450585) is (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide is CNC(=O)/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12.
What is the InChIKey of (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
The InChIKey is HCKGGEPGRAIKER-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-14H,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32)/b11-8+.
What are the key properties of (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide?
(E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide has a molecular weight of 457.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 18450585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).