N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C29H27F2N5O3S2 — CID 16718305

IUPACN-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)C1
InChIInChI=1S/C29H27F2N5O3S2/c1-35(2)20-10-12-36(16-20)28(38)25-15-22-27(41-25)24(9-11-32-22)39-23-8-7-19(14-21(23)31)33-29(40)34-26(37)13-17-3-5-18(30)6-4-17/h3-9,11,14-15,20H,10,12-13,16H2,1-2H3,(H2,33,34,37,40)/t20-/m0/s1
InChIKeyVLCIYVQRBOOZIV-FQEVSTJZSA-N
MW595.70 g/mol
LogP5.20
Rot. Bonds7

About N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 16718305) has the molecular formula C29H27F2N5O3S2 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID16718305
Molecular FormulaC29H27F2N5O3S2
Molecular Weight595.70 g/mol
Exact Mass595.15
IUPAC NameN-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESCN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)C1
InChIInChI=1S/C29H27F2N5O3S2/c1-35(2)20-10-12-36(16-20)28(38)25-15-22-27(41-25)24(9-11-32-22)39-23-8-7-19(14-21(23)31)33-29(40)34-26(37)13-17-3-5-18(30)6-4-17/h3-9,11,14-15,20H,10,12-13,16H2,1-2H3,(H2,33,34,37,40)/t20-/m0/s1
InChIKeyVLCIYVQRBOOZIV-FQEVSTJZSA-N
XLogP5.20
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 16718305) is N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is CN(C)[C@H]1CCN(C(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)C1.
What is the InChIKey of N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is VLCIYVQRBOOZIV-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27F2N5O3S2/c1-35(2)20-10-12-36(16-20)28(38)25-15-22-27(41-25)24(9-11-32-22)39-23-8-7-19(14-21(23)31)33-29(40)34-26(37)13-17-3-5-18(30)6-4-17/h3-9,11,14-15,20H,10,12-13,16H2,1-2H3,(H2,33,34,37,40)/t20-/m0/s1.
What are the key properties of N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 595.70 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 16718305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).