N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

C21H17F2N5O2S — CID 90928468

IUPACN-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3N=CCC23)c(F)c1
InChIInChI=1S/C21H17F2N5O2S/c22-13-3-1-12(2-4-13)9-18(29)28-21(31)27-14-5-6-17(16(23)10-14)30-20-15-7-8-24-19(15)25-11-26-20/h1-6,8,10-11,15,19H,7,9H2,(H2,27,28,29,31)
InChIKeySHYHOLYCJXTOSF-UHFFFAOYSA-N
MW441.46 g/mol
LogP3.26
Rot. Bonds4

About N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide

N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (PubChem CID 90928468) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
PubChem CID90928468
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC NameN-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3N=CCC23)c(F)c1
InChIInChI=1S/C21H17F2N5O2S/c22-13-3-1-12(2-4-13)9-18(29)28-21(31)27-14-5-6-17(16(23)10-14)30-20-15-7-8-24-19(15)25-11-26-20/h1-6,8,10-11,15,19H,7,9H2,(H2,27,28,29,31)
InChIKeySHYHOLYCJXTOSF-UHFFFAOYSA-N
XLogP3.26
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-({[4-(difluoromethoxy)phenyl]amino}carbonothioyl)-2-phenylacetamide
CID 876437
N-[(4-ethoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 881429
N-[(4-phenoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 1015001
N-[[4-[[5-[(4-aminopiperidin-1-yl)methyl]-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-4-yl]oxy]-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 24752846
1-(3-Fluoro-4-(5-methyl-4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea
CID 21081483
1-(3-Fluoro-4-(7-methyl-4a,7a-dihydrothieno[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea
CID 21081494
N-[[4-(4a,7a-dihydrothieno[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 21081504
1-(4-(7,7a-Dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)thiourea
CID 21081524
3-(4-fluorophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 21981278
N-[[4-(7aH-pyrrolo[2,3-b]pyridin-4-yloxy)-3-fluorophenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58710205
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2,3-dihydropyridin-3-yl]cyclohexanecarboxamide
CID 70891915
4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-6,7-dimethoxy-2H-quinoline-6-carboxamide
CID 87203918

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide (CID 90928468) is N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)NC(=S)Nc1ccc(OC2=NC=NC3N=CCC23)c(F)c1.
What is the InChIKey of N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is SHYHOLYCJXTOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c22-13-3-1-12(2-4-13)9-18(29)28-21(31)27-14-5-6-17(16(23)10-14)30-20-15-7-8-24-19(15)25-11-26-20/h1-6,8,10-11,15,19H,7,9H2,(H2,27,28,29,31).
What are the key properties of N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide?
N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 441.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,7a-dihydro-4aH-pyrrolo[2,3-d]pyrimidin-4-yloxy)-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 90928468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).