5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid

C20H18F3N3O4S2 — CID 5068352

IUPAC5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIInChI=1S/C20H18F3N3O4S2/c21-20(22,23)12-5-1-2-6-13(12)24-15(27)11-32-19-25-14-8-10-31-17(14)18(30)26(19)9-4-3-7-16(28)29/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,24,27)(H,28,29)
InChIKeyNTSZTBZYYBENLV-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.46
Rot. Bonds9

About 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid

5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid (PubChem CID 5068352) has the molecular formula C20H18F3N3O4S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid
PubChem CID5068352
Molecular FormulaC20H18F3N3O4S2
Molecular Weight485.51 g/mol
Exact Mass485.07
IUPAC Name5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIInChI=1S/C20H18F3N3O4S2/c21-20(22,23)12-5-1-2-6-13(12)24-15(27)11-32-19-25-14-8-10-31-17(14)18(30)26(19)9-4-3-7-16(28)29/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,24,27)(H,28,29)
InChIKeyNTSZTBZYYBENLV-UHFFFAOYSA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,6-dimethyl-4-oxo-2-thieno[2,3-d]pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 6491564
2-(3-butan-2-yl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4524571
2-(3,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 6491562
2-{[3-(Butan-2-YL)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-2-YL]sulfanyl}-N-(4-ethylphenyl)acetamide
CID 4351349
5-[2-{[2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-2-oxoethyl]thio}-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl]pentanoic acid
CID 16195505
2-(3-Allyl-5,6-dimethyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 1076144
2-(6-methyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 1076162
2-[[2-[3-(3-Hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 2575371
N-benzyl-2-[3-(4-fluorophenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 4124962
6-[2-({[(4-Ethylphenyl)carbamoyl]methyl}sulfanyl)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL]hexanoic acid
CID 4177007
3-[2-({1-[(4-Ethylphenyl)carbamoyl]propyl}sulfanyl)-4-oxo-3H,4H-thieno[3,2-D]pyrimidin-3-YL]propanoic acid
CID 4188448
3-{4-Oxo-2-[({[4-(propan-2-YL)phenyl]carbamoyl}methyl)sulfanyl]-3H,4H-thieno[3,2-D]pyrimidin-3-YL}propanoic acid
CID 4188450

Frequently Asked Questions

What is the IUPAC name of 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The IUPAC name of 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid (CID 5068352) is 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The canonical SMILES for 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid is O=C(O)CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O.
What is the InChIKey of 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
The InChIKey is NTSZTBZYYBENLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S2/c21-20(22,23)12-5-1-2-6-13(12)24-15(27)11-32-19-25-14-8-10-31-17(14)18(30)26(19)9-4-3-7-16(28)29/h1-2,5-6,8,10H,3-4,7,9,11H2,(H,24,27)(H,28,29).
What are the key properties of 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid?
5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid has a molecular weight of 485.51 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]pentanoic acid is sourced from PubChem (CID 5068352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).