2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

C33H34FN5O5S2 — CID 87541802

IUPAC2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(CNC(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CCN1C(=O)O
InChIInChI=1S/C33H34FN5O5S2/c1-33(2,3)29-20(12-14-39(29)32(42)43)18-36-30(41)26-17-23-28(46-26)25(11-13-35-23)44-24-10-9-21(16-22(24)34)37-31(45)38-27(40)15-19-7-5-4-6-8-19/h4-11,13,16-17,20,29H,12,14-15,18H2,1-3H3,(H,36,41)(H,42,43)(H2,37,38,40,45)
InChIKeyGCLOSDYLPZTHIA-UHFFFAOYSA-N
MW663.80 g/mol
LogP6.43
Rot. Bonds8

About 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 87541802) has the molecular formula C33H34FN5O5S2 and a molecular weight of 663.80 g/mol. Its IUPAC name is 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID87541802
Molecular FormulaC33H34FN5O5S2
Molecular Weight663.80 g/mol
Exact Mass663.20
IUPAC Name2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1C(CNC(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CCN1C(=O)O
InChIInChI=1S/C33H34FN5O5S2/c1-33(2,3)29-20(12-14-39(29)32(42)43)18-36-30(41)26-17-23-28(46-26)25(11-13-35-23)44-24-10-9-21(16-22(24)34)37-31(45)38-27(40)15-19-7-5-4-6-8-19/h4-11,13,16-17,20,29H,12,14-15,18H2,1-3H3,(H,36,41)(H,42,43)(H2,37,38,40,45)
InChIKeyGCLOSDYLPZTHIA-UHFFFAOYSA-N
XLogP6.43
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.80
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 87546840
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-[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-[3-(2-pyrrolidin-1-ylethyl)-1,2-dihydroimidazol-5-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 143455200
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 87541802) is 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1C(CNC(=O)c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GCLOSDYLPZTHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O5S2/c1-33(2,3)29-20(12-14-39(29)32(42)43)18-36-30(41)26-17-23-28(46-26)25(11-13-35-23)44-24-10-9-21(16-22(24)34)37-31(45)38-27(40)15-19-7-5-4-6-8-19/h4-11,13,16-17,20,29H,12,14-15,18H2,1-3H3,(H,36,41)(H,42,43)(H2,37,38,40,45).
What are the key properties of 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 663.80 g/mol, XLogP of 6.43, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87541802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).