N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

C30H26FN5O2S2 — CID 16717869

IUPACN-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESCN(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)nc1
InChIInChI=1S/C30H26FN5O2S2/c1-36(2)18-20-8-10-23(33-17-20)27-16-24-29(40-27)26(12-13-32-24)38-25-11-9-21(15-22(25)31)34-30(39)35-28(37)14-19-6-4-3-5-7-19/h3-13,15-17H,14,18H2,1-2H3,(H2,34,35,37,39)
InChIKeyGYAZKOUAJYRDPZ-UHFFFAOYSA-N
MW571.70 g/mol
LogP6.41
Rot. Bonds8

About N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide

N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 16717869) has the molecular formula C30H26FN5O2S2 and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
PubChem CID16717869
Molecular FormulaC30H26FN5O2S2
Molecular Weight571.70 g/mol
Exact Mass571.15
IUPAC NameN-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
SMILESCN(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)nc1
InChIInChI=1S/C30H26FN5O2S2/c1-36(2)18-20-8-10-23(33-17-20)27-16-24-29(40-27)26(12-13-32-24)38-25-11-9-21(15-22(25)31)34-30(39)35-28(37)14-19-6-4-3-5-7-19/h3-13,15-17H,14,18H2,1-2H3,(H2,34,35,37,39)
InChIKeyGYAZKOUAJYRDPZ-UHFFFAOYSA-N
XLogP6.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide (CID 16717869) is N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is CN(C)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)nc1.
What is the InChIKey of N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is GYAZKOUAJYRDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2S2/c1-36(2)18-20-8-10-23(33-17-20)27-16-24-29(40-27)26(12-13-32-24)38-25-11-9-21(15-22(25)31)34-30(39)35-28(37)14-19-6-4-3-5-7-19/h3-13,15-17H,14,18H2,1-2H3,(H2,34,35,37,39).
What are the key properties of N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide?
N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 571.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[5-[(dimethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 16717869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).