N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

C27H25FN4O3S2 — CID 11533908

IUPACN,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C27H25FN4O3S2/c1-3-32(4-2)26(34)23-16-20-25(37-23)22(12-13-29-20)35-21-11-10-18(15-19(21)28)30-27(36)31-24(33)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,30,31,33,36)
InChIKeyNXEYJEPOEMMBPI-UHFFFAOYSA-N
MW536.65 g/mol
LogP5.77
Rot. Bonds8

About N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide

N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (PubChem CID 11533908) has the molecular formula C27H25FN4O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
PubChem CID11533908
Molecular FormulaC27H25FN4O3S2
Molecular Weight536.65 g/mol
Exact Mass536.14
IUPAC NameN,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C27H25FN4O3S2/c1-3-32(4-2)26(34)23-16-20-25(37-23)22(12-13-29-20)35-21-11-10-18(15-19(21)28)30-27(36)31-24(33)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,30,31,33,36)
InChIKeyNXEYJEPOEMMBPI-UHFFFAOYSA-N
XLogP5.77
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The IUPAC name of N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide (CID 11533908) is N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide.
What is the SMILES notation for N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The canonical SMILES for N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is CCN(CC)C(=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
The InChIKey is NXEYJEPOEMMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S2/c1-3-32(4-2)26(34)23-16-20-25(37-23)22(12-13-29-20)35-21-11-10-18(15-19(21)28)30-27(36)31-24(33)14-17-8-6-5-7-9-17/h5-13,15-16H,3-4,14H2,1-2H3,(H2,30,31,33,36).
What are the key properties of N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide?
N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 11533908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).