2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide

C33H32FN7O4S2 — CID 59424652

IUPAC2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide
SMILESCn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C33H32FN7O4S2/c1-40-25(32(43)36-11-12-41-13-15-44-16-14-41)20-37-31(40)28-19-24-30(47-28)27(9-10-35-24)45-26-8-7-22(18-23(26)34)38-33(46)39-29(42)17-21-5-3-2-4-6-21/h2-10,18-20H,11-17H2,1H3,(H,36,43)(H2,38,39,42,46)
InChIKeyXDHMPZYTJSRAGI-UHFFFAOYSA-N
MW673.80 g/mol
LogP4.75
Rot. Bonds10

About 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide

2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide (PubChem CID 59424652) has the molecular formula C33H32FN7O4S2 and a molecular weight of 673.80 g/mol. Its IUPAC name is 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide
PubChem CID59424652
Molecular FormulaC33H32FN7O4S2
Molecular Weight673.80 g/mol
Exact Mass673.19
IUPAC Name2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide
SMILESCn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C33H32FN7O4S2/c1-40-25(32(43)36-11-12-41-13-15-44-16-14-41)20-37-31(40)28-19-24-30(47-28)27(9-10-35-24)45-26-8-7-22(18-23(26)34)38-33(46)39-29(42)17-21-5-3-2-4-6-21/h2-10,18-20H,11-17H2,1H3,(H,36,43)(H2,38,39,42,46)
InChIKeyXDHMPZYTJSRAGI-UHFFFAOYSA-N
XLogP4.75
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.80
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide?
The IUPAC name of 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide (CID 59424652) is 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide.
What is the SMILES notation for 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide?
The canonical SMILES for 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide is Cn1c(C(=O)NCCN2CCOCC2)cnc1-c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide?
The InChIKey is XDHMPZYTJSRAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O4S2/c1-40-25(32(43)36-11-12-41-13-15-44-16-14-41)20-37-31(40)28-19-24-30(47-28)27(9-10-35-24)45-26-8-7-22(18-23(26)34)38-33(46)39-29(42)17-21-5-3-2-4-6-21/h2-10,18-20H,11-17H2,1H3,(H,36,43)(H2,38,39,42,46).
What are the key properties of 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide?
2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide has a molecular weight of 673.80 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-methyl-N-(2-morpholin-4-ylethyl)imidazole-4-carboxamide is sourced from PubChem (CID 59424652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).