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

C27H23FN4O3S2 — CID 11671030

IUPACN-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIInChI=1S/C27H23FN4O3S2/c28-19-15-18(30-27(36)31-24(33)14-17-6-2-1-3-7-17)8-9-21(19)35-22-10-11-29-20-16-23(37-25(20)22)26(34)32-12-4-5-13-32/h1-3,6-11,15-16H,4-5,12-14H2,(H2,30,31,33,36)
InChIKeyJTRYIRPUUMAXSL-UHFFFAOYSA-N
MW534.64 g/mol
LogP5.52
Rot. Bonds6

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

N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11671030) has the molecular formula C27H23FN4O3S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID11671030
Molecular FormulaC27H23FN4O3S2
Molecular Weight534.64 g/mol
Exact Mass534.12
IUPAC NameN-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
InChIInChI=1S/C27H23FN4O3S2/c28-19-15-18(30-27(36)31-24(33)14-17-6-2-1-3-7-17)8-9-21(19)35-22-10-11-29-20-16-23(37-25(20)22)26(34)32-12-4-5-13-32/h1-3,6-11,15-16H,4-5,12-14H2,(H2,30,31,33,36)
InChIKeyJTRYIRPUUMAXSL-UHFFFAOYSA-N
XLogP5.52
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.64
LogP ≤ 55.52
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-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11671030) is N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is JTRYIRPUUMAXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S2/c28-19-15-18(30-27(36)31-24(33)14-17-6-2-1-3-7-17)8-9-21(19)35-22-10-11-29-20-16-23(37-25(20)22)26(34)32-12-4-5-13-32/h1-3,6-11,15-16H,4-5,12-14H2,(H2,30,31,33,36).
What are the key properties of N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 534.64 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11671030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).