(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide

C35H40FN5O4S — CID 58474360

IUPAC(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C35H40FN5O4S/c1-4-13-41(32(43)19-40-35(44)33(37)21(2)3)20-24-7-9-27(39-18-24)31-17-28-34(46-31)30(11-12-38-28)45-29-10-8-23(16-26(29)36)15-25(42)14-22-5-6-22/h7-12,16-18,21-22,33H,4-6,13-15,19-20,37H2,1-3H3,(H,40,44)/t33-/m0/s1
InChIKeyAVSARAGYHJEKRM-XIFFEERXSA-N
MW645.80 g/mol
LogP6.04
Rot. Bonds15

About (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 58474360) has the molecular formula C35H40FN5O4S and a molecular weight of 645.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID58474360
Molecular FormulaC35H40FN5O4S
Molecular Weight645.80 g/mol
Exact Mass645.28
IUPAC Name(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C35H40FN5O4S/c1-4-13-41(32(43)19-40-35(44)33(37)21(2)3)20-24-7-9-27(39-18-24)31-17-28-34(46-31)30(11-12-38-28)45-29-10-8-23(16-26(29)36)15-25(42)14-22-5-6-22/h7-12,16-18,21-22,33H,4-6,13-15,19-20,37H2,1-3H3,(H,40,44)/t33-/m0/s1
InChIKeyAVSARAGYHJEKRM-XIFFEERXSA-N
XLogP6.04
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide 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

Sitravatinib
CID 25212148
3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290274
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290275
N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290277
N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290321
Ethyl 2-[4-[3-[[7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazin-1-yl]acetate
CID 86290582
Ethyl 4-[3-[[7-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]propyl]piperazine-1-carboxylate
CID 86290664
7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290751
US9822124, Example 45
CID 118644301
US9822124, Example 57
CID 118644368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide (CID 58474360) is (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is AVSARAGYHJEKRM-XIFFEERXSA-N. The full InChI is InChI=1S/C35H40FN5O4S/c1-4-13-41(32(43)19-40-35(44)33(37)21(2)3)20-24-7-9-27(39-18-24)31-17-28-34(46-31)30(11-12-38-28)45-29-10-8-23(16-26(29)36)15-25(42)14-22-5-6-22/h7-12,16-18,21-22,33H,4-6,13-15,19-20,37H2,1-3H3,(H,40,44)/t33-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 645.80 g/mol, XLogP of 6.04, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl-propylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 58474360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).