N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide

C29H29FN4O2S — CID 24983435

IUPACN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3F)c2s1
InChIInChI=1S/C29H29FN4O2S/c1-5-34(6-2)17-7-8-23-19-25-28(37-23)27(15-16-31-25)36-26-14-11-21(18-24(26)30)32-29(35)20-9-12-22(13-10-20)33(3)4/h9-16,18-19H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyQOSMQRSJCWEDFT-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.24
Rot. Bonds8

About N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide

N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide (PubChem CID 24983435) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide
PubChem CID24983435
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC NameN-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide
SMILESCCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3F)c2s1
InChIInChI=1S/C29H29FN4O2S/c1-5-34(6-2)17-7-8-23-19-25-28(37-23)27(15-16-31-25)36-26-14-11-21(18-24(26)30)32-29(35)20-9-12-22(13-10-20)33(3)4/h9-16,18-19H,5-6,17H2,1-4H3,(H,32,35)
InChIKeyQOSMQRSJCWEDFT-UHFFFAOYSA-N
XLogP6.24
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide (CID 24983435) is N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide is CCN(CC)CC#Cc1cc2nccc(Oc3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3F)c2s1.
What is the InChIKey of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide?
The InChIKey is QOSMQRSJCWEDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S/c1-5-34(6-2)17-7-8-23-19-25-28(37-23)27(15-16-31-25)36-26-14-11-21(18-24(26)30)32-29(35)20-9-12-22(13-10-20)33(3)4/h9-16,18-19H,5-6,17H2,1-4H3,(H,32,35).
What are the key properties of N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide?
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide has a molecular weight of 516.64 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 24983435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).