1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

C34H31FN4O3S2 — CID 169133918

IUPAC1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CC(N)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H31FN4O3S2/c1-3-29(40)39-10-8-26-28(18-39)44-34(37-26)32-30(24-7-6-22(35)17-27(24)42-12-11-41-2)33-25(9-13-43-33)31(38-32)20-5-4-19-15-23(36)16-21(19)14-20/h3-7,9,13-14,17,23H,1,8,10-12,15-16,18,36H2,2H3
InChIKeyLKKRGSMTBXVXBL-UHFFFAOYSA-N
MW626.78 g/mol
LogP6.41
Rot. Bonds8

About 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one

1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 169133918) has the molecular formula C34H31FN4O3S2 and a molecular weight of 626.78 g/mol. Its IUPAC name is 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID169133918
Molecular FormulaC34H31FN4O3S2
Molecular Weight626.78 g/mol
Exact Mass626.18
IUPAC Name1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CC(N)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1
InChIInChI=1S/C34H31FN4O3S2/c1-3-29(40)39-10-8-26-28(18-39)44-34(37-26)32-30(24-7-6-22(35)17-27(24)42-12-11-41-2)33-25(9-13-43-33)31(38-32)20-5-4-19-15-23(36)16-21(19)14-20/h3-7,9,13-14,17,23H,1,8,10-12,15-16,18,36H2,2H3
InChIKeyLKKRGSMTBXVXBL-UHFFFAOYSA-N
XLogP6.41
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 56.41
H-Bond Donors ≤ 51
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'}

Analyze 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

CID 169134032
CID 169134032
CID 169134648
CID 169134648
CID 169135245
CID 169135245
CID 169135576
CID 169135576
CID 169135828
CID 169135828
CID 169135995
CID 169135995
CID 169136002
CID 169136002
CID 169136127
CID 169136127
CID 169136333
CID 169136333
CID 169133953
CID 169133953
CID 169133956
CID 169133956
CID 169133958
CID 169133958

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one (CID 169133918) is 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCc2nc(-c3nc(-c4ccc5c(c4)CC(N)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)sc2C1.
What is the InChIKey of 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is LKKRGSMTBXVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O3S2/c1-3-29(40)39-10-8-26-28(18-39)44-34(37-26)32-30(24-7-6-22(35)17-27(24)42-12-11-41-2)33-25(9-13-43-33)31(38-32)20-5-4-19-15-23(36)16-21(19)14-20/h3-7,9,13-14,17,23H,1,8,10-12,15-16,18,36H2,2H3.
What are the key properties of 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one?
1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 626.78 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-amino-2,3-dihydro-1H-inden-5-yl)-7-[4-fluoro-2-(2-methoxyethoxy)phenyl]thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 169133918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).