N-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3H-benzimidazol-5-yl]prop-2-enamide

C35H30FN5O3S — CID 169134125

IUPACN-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-3H-benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)[nH]c2c1
InChIInChI=1S/C35H30FN5O3S/c1-3-30(42)38-24-7-9-27-28(18-24)40-35(39-27)33-31(25-8-6-23(36)17-29(25)44-14-13-43-2)34-26(11-15-45-34)32(41-33)21-4-5-22-19-37-12-10-20(22)16-21/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H,38,42)(H,39,40)
InChIKeyVJTXZFUHXVOGDO-UHFFFAOYSA-N
MW619.72 g/mol
LogP7.11
Rot. Bonds9

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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]prop-2-enamide (PubChem CID 169134125) has the molecular formula C35H30FN5O3S and a molecular weight of 619.72 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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]prop-2-enamide
PubChem CID169134125
Molecular FormulaC35H30FN5O3S
Molecular Weight619.72 g/mol
Exact Mass619.21
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]-3H-benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)[nH]c2c1
InChIInChI=1S/C35H30FN5O3S/c1-3-30(42)38-24-7-9-27-28(18-24)40-35(39-27)33-31(25-8-6-23(36)17-29(25)44-14-13-43-2)34-26(11-15-45-34)32(41-33)21-4-5-22-19-37-12-10-20(22)16-21/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H,38,42)(H,39,40)
InChIKeyVJTXZFUHXVOGDO-UHFFFAOYSA-N
XLogP7.11
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]prop-2-enamide (CID 169134125) 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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)[nH]c2c1.
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]-3H-benzimidazol-5-yl]prop-2-enamide?
The InChIKey is VJTXZFUHXVOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3S/c1-3-30(42)38-24-7-9-27-28(18-24)40-35(39-27)33-31(25-8-6-23(36)17-29(25)44-14-13-43-2)34-26(11-15-45-34)32(41-33)21-4-5-22-19-37-12-10-20(22)16-21/h3-9,11,15-18,37H,1,10,12-14,19H2,2H3,(H,38,42)(H,39,40).
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]-3H-benzimidazol-5-yl]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]-3H-benzimidazol-5-yl]prop-2-enamide has a molecular weight of 619.72 g/mol, XLogP of 7.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3H-benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 169134125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).