S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate

C25H22FN5O4S2 — CID 87542352

IUPACS-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
SMILESCCN(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H22FN5O4S2/c1-3-31(2)24(33)20-13-18-22(36-20)23(28-14-27-18)35-19-10-9-16(12-17(19)26)29-25(34)30-37-21(32)11-15-7-5-4-6-8-15/h4-10,12-14H,3,11H2,1-2H3,(H2,29,30,34)
InChIKeyBKQCARQCMUSRHW-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.25
Rot. Bonds7

About S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate

S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate (PubChem CID 87542352) has the molecular formula C25H22FN5O4S2 and a molecular weight of 539.61 g/mol. Its IUPAC name is S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate.

Molecular Properties

Compound NameS-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
PubChem CID87542352
Molecular FormulaC25H22FN5O4S2
Molecular Weight539.61 g/mol
Exact Mass539.11
IUPAC NameS-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
SMILESCCN(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C25H22FN5O4S2/c1-3-31(2)24(33)20-13-18-22(36-20)23(28-14-27-18)35-19-10-9-16(12-17(19)26)29-25(34)30-37-21(32)11-15-7-5-4-6-8-15/h4-10,12-14H,3,11H2,1-2H3,(H2,29,30,34)
InChIKeyBKQCARQCMUSRHW-UHFFFAOYSA-N
XLogP5.25
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate
CID 87541841
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-[[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-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
N-[[3-fluoro-4-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424567
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-phenylpropanamide
CID 24983322
N-[[3-fluoro-4-[2-(piperidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;hydrochloride
CID 86604167
N-[4-[2-[3-(diethylamino)prop-1-ynyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]benzamide
CID 24983345
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

Frequently Asked Questions

What is the IUPAC name of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The IUPAC name of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate (CID 87542352) is S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate.
What is the SMILES notation for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The canonical SMILES for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate is CCN(C)C(=O)c1cc2ncnc(Oc3ccc(NC(=O)NSC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
The InChIKey is BKQCARQCMUSRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S2/c1-3-31(2)24(33)20-13-18-22(36-20)23(28-14-27-18)35-19-10-9-16(12-17(19)26)29-25(34)30-37-21(32)11-15-7-5-4-6-8-15/h4-10,12-14H,3,11H2,1-2H3,(H2,29,30,34).
What are the key properties of S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate?
S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate has a molecular weight of 539.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate is sourced from PubChem (CID 87542352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).