N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide

C32H29FN4O3S2 — CID 169135995

IUPACN-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1csc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)n1
InChIInChI=1S/C32H29FN4O3S2/c1-3-27(38)35-17-23-18-42-32(36-23)30-28(24-7-6-22(33)15-26(24)40-12-11-39-2)31-25(9-13-41-31)29(37-30)20-4-5-21-16-34-10-8-19(21)14-20/h3-7,9,13-15,18,34H,1,8,10-12,16-17H2,2H3,(H,35,38)
InChIKeyUMPVFDGVBAQIFL-UHFFFAOYSA-N
MW600.74 g/mol
LogP6.37
Rot. Bonds10

About N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide

N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide (PubChem CID 169135995) has the molecular formula C32H29FN4O3S2 and a molecular weight of 600.74 g/mol. Its IUPAC name is N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide
PubChem CID169135995
Molecular FormulaC32H29FN4O3S2
Molecular Weight600.74 g/mol
Exact Mass600.17
IUPAC NameN-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1csc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)n1
InChIInChI=1S/C32H29FN4O3S2/c1-3-27(38)35-17-23-18-42-32(36-23)30-28(24-7-6-22(33)15-26(24)40-12-11-39-2)31-25(9-13-41-31)29(37-30)20-4-5-21-16-34-10-8-19(21)14-20/h3-7,9,13-15,18,34H,1,8,10-12,16-17H2,2H3,(H,35,38)
InChIKeyUMPVFDGVBAQIFL-UHFFFAOYSA-N
XLogP6.37
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.74
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide (CID 169135995) is N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1csc(-c2nc(-c3ccc4c(c3)CCNC4)c3ccsc3c2-c2ccc(F)cc2OCCOC)n1.
What is the InChIKey of N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide?
The InChIKey is UMPVFDGVBAQIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3S2/c1-3-27(38)35-17-23-18-42-32(36-23)30-28(24-7-6-22(33)15-26(24)40-12-11-39-2)31-25(9-13-41-31)29(37-30)20-4-5-21-16-34-10-8-19(21)14-20/h3-7,9,13-15,18,34H,1,8,10-12,16-17H2,2H3,(H,35,38).
What are the key properties of N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide?
N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide has a molecular weight of 600.74 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-1,3-thiazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 169135995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).