N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C30H29FN6O3S2 — CID 25267786

IUPACN-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOCCNCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C30H29FN6O3S2/c1-39-14-12-32-11-13-37-18-24(34-19-37)27-17-23-29(42-27)26(9-10-33-23)40-25-8-7-21(16-22(25)31)35-30(41)36-28(38)15-20-5-3-2-4-6-20/h2-10,16-19,32H,11-15H2,1H3,(H2,35,36,38,41)
InChIKeyFRHGOVQQEFYRFK-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.38
Rot. Bonds12

About N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 25267786) has the molecular formula C30H29FN6O3S2 and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID25267786
Molecular FormulaC30H29FN6O3S2
Molecular Weight604.73 g/mol
Exact Mass604.17
IUPAC NameN-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESCOCCNCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1
InChIInChI=1S/C30H29FN6O3S2/c1-39-14-12-32-11-13-37-18-24(34-19-37)27-17-23-29(42-27)26(9-10-33-23)40-25-8-7-21(16-22(25)31)35-30(41)36-28(38)15-20-5-3-2-4-6-20/h2-10,16-19,32H,11-15H2,1H3,(H2,35,36,38,41)
InChIKeyFRHGOVQQEFYRFK-UHFFFAOYSA-N
XLogP5.38
TPSA102.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 25267786) is N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is COCCNCCn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is FRHGOVQQEFYRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3S2/c1-39-14-12-32-11-13-37-18-24(34-19-37)27-17-23-29(42-27)26(9-10-33-23)40-25-8-7-21(16-22(25)31)35-30(41)36-28(38)15-20-5-3-2-4-6-20/h2-10,16-19,32H,11-15H2,1H3,(H2,35,36,38,41).
What are the key properties of N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 604.73 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-[1-[2-(2-methoxyethylamino)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 25267786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).