6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

C24H24FN5O5S2 — CID 98417376

IUPAC6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H24FN5O5S2/c1-12(18(31)17-19(26)28(2)24(34)29(3)21(17)32)37-23-27-20-16(22(33)30(23)9-10-35-4)15(11-36-20)13-5-7-14(25)8-6-13/h5-8,11-12H,9-10,26H2,1-4H3/t12-/m0/s1
InChIKeyDGTFBXJEOXASBT-LBPRGKRZSA-N
MW545.62 g/mol
LogP2.25
Rot. Bonds8

About 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 98417376) has the molecular formula C24H24FN5O5S2 and a molecular weight of 545.62 g/mol. Its IUPAC name is 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID98417376
Molecular FormulaC24H24FN5O5S2
Molecular Weight545.62 g/mol
Exact Mass545.12
IUPAC Name6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOCCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C24H24FN5O5S2/c1-12(18(31)17-19(26)28(2)24(34)29(3)21(17)32)37-23-27-20-16(22(33)30(23)9-10-35-4)15(11-36-20)13-5-7-14(25)8-6-13/h5-8,11-12H,9-10,26H2,1-4H3/t12-/m0/s1
InChIKeyDGTFBXJEOXASBT-LBPRGKRZSA-N
XLogP2.25
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

(2S)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 40950327
methyl (2R)-2-[5-(2-chlorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoate
CID 40950356
(2R)-2-[5-(4-fluorophenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 27302355
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 8601227
6-amino-5-[(2R)-2-(4-fluorophenyl)sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 27171786
5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-(oxan-2-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 42979253
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2098202
2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360498
6-amino-5-[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42975829
6-amino-5-[2-[[3-(2-methoxyethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3338186
6-amino-5-[2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 42885228
6-amino-1,3-dimethyl-5-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]pyrimidine-2,4-dione
CID 42973814

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione (CID 98417376) is 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is COCCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DGTFBXJEOXASBT-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H24FN5O5S2/c1-12(18(31)17-19(26)28(2)24(34)29(3)21(17)32)37-23-27-20-16(22(33)30(23)9-10-35-4)15(11-36-20)13-5-7-14(25)8-6-13/h5-8,11-12H,9-10,26H2,1-4H3/t12-/m0/s1.
What are the key properties of 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 545.62 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2S)-2-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanoyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 98417376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).