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

C35H32F2N6O3S2 — CID 59457681

IUPAC4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccc(F)cc6)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C35H32F2N6O3S2/c1-38-35(45)43-16-14-42(15-17-43)21-23-2-6-24(7-3-23)31-20-28-33(48-31)30(12-13-39-28)46-29-11-10-26(19-27(29)37)40-34(47)41-32(44)18-22-4-8-25(36)9-5-22/h2-13,19-20H,14-18,21H2,1H3,(H,38,45)(H2,40,41,44,47)
InChIKeyRDCJIUUWTSWPOD-UHFFFAOYSA-N
MW686.81 g/mol
LogP6.55
Rot. Bonds8

About 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

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 (PubChem CID 59457681) has the molecular formula C35H32F2N6O3S2 and a molecular weight of 686.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
PubChem CID59457681
Molecular FormulaC35H32F2N6O3S2
Molecular Weight686.81 g/mol
Exact Mass686.19
IUPAC Name4-[[4-[7-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-N-methylpiperazine-1-carboxamide
SMILESCNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccc(F)cc6)cc5F)c4s3)cc2)CC1
InChIInChI=1S/C35H32F2N6O3S2/c1-38-35(45)43-16-14-42(15-17-43)21-23-2-6-24(7-3-23)31-20-28-33(48-31)30(12-13-39-28)46-29-11-10-26(19-27(29)37)40-34(47)41-32(44)18-22-4-8-25(36)9-5-22/h2-13,19-20H,14-18,21H2,1H3,(H,38,45)(H2,40,41,44,47)
InChIKeyRDCJIUUWTSWPOD-UHFFFAOYSA-N
XLogP6.55
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[[3-fluoro-4-[2-[4-(pyrazol-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983263
1-N'-[3-fluoro-4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 24983250
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;methane
CID 157330290
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
N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 24983252
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-(piperazin-1-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-N-phenylpropanediamide
CID 58790333
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-[4-(piperidin-4-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;dihydrochloride
CID 87541808
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-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310
N-[[3-fluoro-4-[2-[4-(pyrrolidin-2-ylmethoxy)phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87541383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccc(F)cc6)cc5F)c4s3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is RDCJIUUWTSWPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F2N6O3S2/c1-38-35(45)43-16-14-42(15-17-43)21-23-2-6-24(7-3-23)31-20-28-33(48-31)30(12-13-39-28)46-29-11-10-26(19-27(29)37)40-34(47)41-32(44)18-22-4-8-25(36)9-5-22/h2-13,19-20H,14-18,21H2,1H3,(H,38,45)(H2,40,41,44,47).
What are the key properties of 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?
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 has a molecular weight of 686.81 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59457681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).