2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

C23H16FN5O2S2 — CID 16571414

IUPAC2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(CSc2ncnc3scc(-c4ccc(F)cc4)c23)nc2ccccc2c1=O
InChIInChI=1S/C23H16FN5O2S2/c24-14-7-5-13(6-8-14)16-10-32-21-20(16)22(27-12-26-21)33-11-19-28-17-4-2-1-3-15(17)23(31)29(19)9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30)
InChIKeyVRBDCCGMDLCOOG-UHFFFAOYSA-N
MW477.55 g/mol
LogP3.98
Rot. Bonds6

About 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide

2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (PubChem CID 16571414) has the molecular formula C23H16FN5O2S2 and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
PubChem CID16571414
Molecular FormulaC23H16FN5O2S2
Molecular Weight477.55 g/mol
Exact Mass477.07
IUPAC Name2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
SMILESNC(=O)Cn1c(CSc2ncnc3scc(-c4ccc(F)cc4)c23)nc2ccccc2c1=O
InChIInChI=1S/C23H16FN5O2S2/c24-14-7-5-13(6-8-14)16-10-32-21-20(16)22(27-12-26-21)33-11-19-28-17-4-2-1-3-15(17)23(31)29(19)9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30)
InChIKeyVRBDCCGMDLCOOG-UHFFFAOYSA-N
XLogP3.98
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(N-[2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetyl]anilino)propanamide
CID 27354310
1-(4-fluorophenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 1169587
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 39967246
2-[2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide
CID 24523688
7-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42988983
2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
CID 725229
5-(4-fluorophenyl)-4-[2-[(S)-phenylsulfinyl]ethylsulfanyl]thieno[2,3-d]pyrimidine
CID 97016349
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 1139710
2-[6-chloro-2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]benzimidazol-1-yl]ethanol
CID 5132131
ethyl 2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetate
CID 725222
2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-N-[1-(2-methoxyphenyl)ethyl]acetamide
CID 55365766
1-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 7674173

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The IUPAC name of 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide (CID 16571414) is 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide.
What is the SMILES notation for 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The canonical SMILES for 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is NC(=O)Cn1c(CSc2ncnc3scc(-c4ccc(F)cc4)c23)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
The InChIKey is VRBDCCGMDLCOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2S2/c24-14-7-5-13(6-8-14)16-10-32-21-20(16)22(27-12-26-21)33-11-19-28-17-4-2-1-3-15(17)23(31)29(19)9-18(25)30/h1-8,10,12H,9,11H2,(H2,25,30).
What are the key properties of 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide?
2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide has a molecular weight of 477.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-4-oxoquinazolin-3-yl]acetamide is sourced from PubChem (CID 16571414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).