S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate

C24H20FN5O5S2 — CID 87541841

IUPACS-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate
SMILESCON(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H20FN5O5S2/c1-30(34-2)23(32)19-12-17-21(36-19)22(27-13-26-17)35-18-9-8-15(11-16(18)25)28-24(33)29-37-20(31)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H2,28,29,33)
InChIKeyVCBHSGXJUBHNGW-UHFFFAOYSA-N
MW541.59 g/mol
LogP4.80
Rot. Bonds7

About S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate

S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate (PubChem CID 87541841) has the molecular formula C24H20FN5O5S2 and a molecular weight of 541.59 g/mol. Its IUPAC name is S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate
PubChem CID87541841
Molecular FormulaC24H20FN5O5S2
Molecular Weight541.59 g/mol
Exact Mass541.09
IUPAC NameS-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate
SMILESCON(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C24H20FN5O5S2/c1-30(34-2)23(32)19-12-17-21(36-19)22(27-13-26-17)35-18-9-8-15(11-16(18)25)28-24(33)29-37-20(31)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H2,28,29,33)
InChIKeyVCBHSGXJUBHNGW-UHFFFAOYSA-N
XLogP4.80
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
CID 87542352
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
CID 87542173
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
N-[[3-fluoro-4-[2-(N-methoxy-C-methylcarbonimidoyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 73309223
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[4-[2-[3-(dimethylamino)pyrrolidine-1-carbonyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-phenylacetamide
CID 87541682
N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424567
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N-[[3-fluoro-4-[2-(2-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N-morpholin-2-ylthieno[3,2-b]pyridine-2-carboxamide
CID 87546840
N-[[3-fluoro-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11684236
1-[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 87541943

Frequently Asked Questions

What is the IUPAC name of S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate?
The IUPAC name of S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate (CID 87541841) is S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate.
What is the SMILES notation for S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate?
The canonical SMILES for S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate is CON(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate?
The InChIKey is VCBHSGXJUBHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O5S2/c1-30(34-2)23(32)19-12-17-21(36-19)22(27-13-26-17)35-18-9-8-15(11-16(18)25)28-24(33)29-37-20(31)10-14-6-4-3-5-7-14/h3-9,11-13H,10H2,1-2H3,(H2,28,29,33).
What are the key properties of S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate?
S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate has a molecular weight of 541.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate is sourced from PubChem (CID 87541841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).