2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine

C16H15FN2O2S — CID 46947547

IUPAC2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine
SMILESCOc1ccc2cc(-c3ccnc(OCCCF)n3)sc2c1
InChIInChI=1S/C16H15FN2O2S/c1-20-12-4-3-11-9-15(22-14(11)10-12)13-5-7-18-16(19-13)21-8-2-6-17/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyOOOSAGAZXVWXCL-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.11
Rot. Bonds6

About 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine

2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine (PubChem CID 46947547) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine.

Molecular Properties

Compound Name2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine
PubChem CID46947547
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine
SMILESCOc1ccc2cc(-c3ccnc(OCCCF)n3)sc2c1
InChIInChI=1S/C16H15FN2O2S/c1-20-12-4-3-11-9-15(22-14(11)10-12)13-5-7-18-16(19-13)21-8-2-6-17/h3-5,7,9-10H,2,6,8H2,1H3
InChIKeyOOOSAGAZXVWXCL-UHFFFAOYSA-N
XLogP4.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoroethoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine
CID 46947546
4-[6-(2-fluoroethoxy)-1-benzothiophen-2-yl]-2-methoxypyrimidine
CID 46947549
1-(6-methoxy-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196028
6-methoxy-2-[4-(trifluoromethoxy)phenyl]-1-benzothiophene
CID 90343137
2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene
CID 19002827
4-(6-methoxy-1-benzothiophen-2-yl)-N-methylaniline
CID 46947162
[2-(6-chloro-1-benzothiophen-2-yl)-4-pyridinyl]methanamine
CID 115113835
6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
CID 23087551
7-methoxy-N-(pyridin-4-ylmethyl)isoquinolin-1-amine
CID 106537423
5-(5-methoxy-1-benzothiophen-2-yl)-1H-pyrazol-3-amine
CID 115109988
4-methoxy-N-[3-[6-[3-(4-methoxyanilino)propoxy]naphthalen-2-yl]oxypropyl]aniline
CID 10096933
2-(chloromethyl)-1-(3-fluoropropoxy)-4-methoxybenzene
CID 81113741

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine?
The IUPAC name of 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine (CID 46947547) is 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine.
What is the SMILES notation for 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine?
The canonical SMILES for 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine is COc1ccc2cc(-c3ccnc(OCCCF)n3)sc2c1.
What is the InChIKey of 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine?
The InChIKey is OOOSAGAZXVWXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-20-12-4-3-11-9-15(22-14(11)10-12)13-5-7-18-16(19-13)21-8-2-6-17/h3-5,7,9-10H,2,6,8H2,1H3.
What are the key properties of 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine?
2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine has a molecular weight of 318.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropoxy)-4-(6-methoxy-1-benzothiophen-2-yl)pyrimidine is sourced from PubChem (CID 46947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).