N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C33H29FN4O3S2 — CID 87541383

IUPACN-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCC5CCCN5)cc4)sc23)c(F)c1
InChIInChI=1S/C33H29FN4O3S2/c34-26-18-23(37-33(42)38-31(39)17-21-5-2-1-3-6-21)10-13-28(26)41-29-14-16-36-27-19-30(43-32(27)29)22-8-11-25(12-9-22)40-20-24-7-4-15-35-24/h1-3,5-6,8-14,16,18-19,24,35H,4,7,15,17,20H2,(H2,37,38,39,42)
InChIKeyDSXZLLQOFJJHHF-UHFFFAOYSA-N
MW612.75 g/mol
LogP7.08
Rot. Bonds9

About N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87541383) has the molecular formula C33H29FN4O3S2 and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
PubChem CID87541383
Molecular FormulaC33H29FN4O3S2
Molecular Weight612.75 g/mol
Exact Mass612.17
IUPAC NameN-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCC5CCCN5)cc4)sc23)c(F)c1
InChIInChI=1S/C33H29FN4O3S2/c34-26-18-23(37-33(42)38-31(39)17-21-5-2-1-3-6-21)10-13-28(26)41-29-14-16-36-27-19-30(43-32(27)29)22-8-11-25(12-9-22)40-20-24-7-4-15-35-24/h1-3,5-6,8-14,16,18-19,24,35H,4,7,15,17,20H2,(H2,37,38,39,42)
InChIKeyDSXZLLQOFJJHHF-UHFFFAOYSA-N
XLogP7.08
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[2-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
CID 87541808
N-[[3-fluoro-4-[2-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87541985
N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-[2-[3-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 86604178
N-[[3-fluoro-4-[2-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 143455200
1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N-[[4-[2-[3-[[bis(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 16718407
4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
CID 59457681

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87541383) is N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(OCC5CCCN5)cc4)sc23)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
The InChIKey is DSXZLLQOFJJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3S2/c34-26-18-23(37-33(42)38-31(39)17-21-5-2-1-3-6-21)10-13-28(26)41-29-14-16-36-27-19-30(43-32(27)29)22-8-11-25(12-9-22)40-20-24-7-4-15-35-24/h1-3,5-6,8-14,16,18-19,24,35H,4,7,15,17,20H2,(H2,37,38,39,42).
What are the key properties of N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?
N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 612.75 g/mol, XLogP of 7.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87541383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).