N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide

C18H18FN3O4S — CID 118674186

IUPACN-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)csc12)C1C=CC=CC1
InChIInChI=1S/C18H18FN3O4S/c19-12-14(24)11(6-23)26-15(12)10-7-27-16-13(10)20-8-21-17(16)22-18(25)9-4-2-1-3-5-9/h1-4,7-9,11-12,14-15,23-24H,5-6H2,(H,20,21,22,25)/t9?,11-,12-,14-,15+/m1/s1
InChIKeyLYHCBTWOARLYHM-CZWUDEJYSA-N
MW391.42 g/mol
LogP1.89
Rot. Bonds4

About N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide

N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 118674186) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID118674186
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC NameN-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide
SMILESO=C(Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)csc12)C1C=CC=CC1
InChIInChI=1S/C18H18FN3O4S/c19-12-14(24)11(6-23)26-15(12)10-7-27-16-13(10)20-8-21-17(16)22-18(25)9-4-2-1-3-5-9/h1-4,7-9,11-12,14-15,23-24H,5-6H2,(H,20,21,22,25)/t9?,11-,12-,14-,15+/m1/s1
InChIKeyLYHCBTWOARLYHM-CZWUDEJYSA-N
XLogP1.89
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide (CID 118674186) is N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide is O=C(Nc1ncnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)csc12)C1C=CC=CC1.
What is the InChIKey of N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is LYHCBTWOARLYHM-CZWUDEJYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c19-12-14(24)11(6-23)26-15(12)10-7-27-16-13(10)20-8-21-17(16)22-18(25)9-4-2-1-3-5-9/h1-4,7-9,11-12,14-15,23-24H,5-6H2,(H,20,21,22,25)/t9?,11-,12-,14-,15+/m1/s1.
What are the key properties of N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide?
N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 118674186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).