N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide

C29H29FN4O5S — CID 67443227

IUPACN-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cc1)C(=O)CO
InChIInChI=1S/C29H29FN4O5S/c1-38-13-12-34(27(36)17-35)16-18-2-4-19(5-3-18)26-15-23-28(40-26)25(10-11-31-23)39-24-9-8-21(14-22(24)30)33-29(37)32-20-6-7-20/h2-5,8-11,14-15,20,35H,6-7,12-13,16-17H2,1H3,(H2,32,33,37)
InChIKeyVMPMAAWUIVTVPF-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.15
Rot. Bonds11

About N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide

N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide (PubChem CID 67443227) has the molecular formula C29H29FN4O5S and a molecular weight of 564.64 g/mol. Its IUPAC name is N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
PubChem CID67443227
Molecular FormulaC29H29FN4O5S
Molecular Weight564.64 g/mol
Exact Mass564.18
IUPAC NameN-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
SMILESCOCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cc1)C(=O)CO
InChIInChI=1S/C29H29FN4O5S/c1-38-13-12-34(27(36)17-35)16-18-2-4-19(5-3-18)26-15-23-28(40-26)25(10-11-31-23)39-24-9-8-21(14-22(24)30)33-29(37)32-20-6-7-20/h2-5,8-11,14-15,20,35H,6-7,12-13,16-17H2,1H3,(H2,32,33,37)
InChIKeyVMPMAAWUIVTVPF-UHFFFAOYSA-N
XLogP5.15
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-hydroxy-N-(2-methoxyethyl)propanamide
CID 67444246
N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-2-methylbutanamide
CID 123739029
2-amino-N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 67441029
1-cyclopropyl-3-[3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyphenyl]urea
CID 71286419
1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 67442602
1-cyclopropyl-3-[3-fluoro-4-[2-(6-formyl-3-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658597
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(2-methoxyethoxy)acetyl]-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 67449770
1-[4-[2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-methylthiourea
CID 143455237
methyl N-[[6-[7-[4-[(3-carbamoylphenyl)carbamoylamino]-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 58236566
tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate
CID 67442547
2-[[4-[7-[4-(acetylcarbamothioylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 87542297
2-(2-methoxyethoxy)ethyl 4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 71542305

Frequently Asked Questions

What is the IUPAC name of N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide (CID 67443227) is N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide is COCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cc1)C(=O)CO.
What is the InChIKey of N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
The InChIKey is VMPMAAWUIVTVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O5S/c1-38-13-12-34(27(36)17-35)16-18-2-4-19(5-3-18)26-15-23-28(40-26)25(10-11-31-23)39-24-9-8-21(14-22(24)30)33-29(37)32-20-6-7-20/h2-5,8-11,14-15,20,35H,6-7,12-13,16-17H2,1H3,(H2,32,33,37).
What are the key properties of N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide?
N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide has a molecular weight of 564.64 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 67443227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).