N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide

C26H24FN5O3S2 — CID 87542173

IUPACN,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1cc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C26H24FN5O3S2/c1-3-32(4-2)25(34)21-14-19-23(37-21)24(29-15-28-19)35-20-11-10-17(13-18(20)27)30-26(36)31-22(33)12-16-8-6-5-7-9-16/h5-11,13-15H,3-4,12H2,1-2H3,(H2,30,31,33,36)
InChIKeyYKGZMBTZBUGUKL-UHFFFAOYSA-N
MW537.64 g/mol
LogP5.16
Rot. Bonds8

About N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide

N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 87542173) has the molecular formula C26H24FN5O3S2 and a molecular weight of 537.64 g/mol. Its IUPAC name is N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID87542173
Molecular FormulaC26H24FN5O3S2
Molecular Weight537.64 g/mol
Exact Mass537.13
IUPAC NameN,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCCN(CC)C(=O)c1cc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1
InChIInChI=1S/C26H24FN5O3S2/c1-3-32(4-2)25(34)21-14-19-23(37-21)24(29-15-28-19)35-20-11-10-17(13-18(20)27)30-26(36)31-22(33)12-16-8-6-5-7-9-16/h5-11,13-15H,3-4,12H2,1-2H3,(H2,30,31,33,36)
InChIKeyYKGZMBTZBUGUKL-UHFFFAOYSA-N
XLogP5.16
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-N,N-bis(2-methylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86604163
S-[[4-[6-[ethyl(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxy-3-fluorophenyl]carbamoylamino] 2-phenylethanethioate
CID 87542352
S-[[3-fluoro-4-[6-[methoxy(methyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamoylamino] 2-phenylethanethioate
CID 87541841
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-[5-(methoxymethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424567
N-[[3-fluoro-4-[2-(2-methoxyphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 59424683
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-(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-hydroxyethyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 87765837
N-[[3-fluoro-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11684236
2-tert-butyl-3-[[[7-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 87541802
N-[[3-fluoro-4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
CID 11713310

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide (CID 87542173) is N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide is CCN(CC)C(=O)c1cc2ncnc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2s1.
What is the InChIKey of N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is YKGZMBTZBUGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3S2/c1-3-32(4-2)25(34)21-14-19-23(37-21)24(29-15-28-19)35-20-11-10-17(13-18(20)27)30-26(36)31-22(33)12-16-8-6-5-7-9-16/h5-11,13-15H,3-4,12H2,1-2H3,(H2,30,31,33,36).
What are the key properties of N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide?
N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 87542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).