methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C23H18FN3O4S2 — CID 46921397

IUPACmethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O4S2/c1-31-22(30)16-4-2-3-5-17(16)25-19(28)13-33-23-26-18-10-11-32-20(18)21(29)27(23)12-14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,28)
InChIKeyMQENSKMZSYGYEL-UHFFFAOYSA-N
MW483.55 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 46921397) has the molecular formula C23H18FN3O4S2 and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID46921397
Molecular FormulaC23H18FN3O4S2
Molecular Weight483.55 g/mol
Exact Mass483.07
IUPAC Namemethyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O4S2/c1-31-22(30)16-4-2-3-5-17(16)25-19(28)13-33-23-26-18-10-11-32-20(18)21(29)27(23)12-14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,28)
InChIKeyMQENSKMZSYGYEL-UHFFFAOYSA-N
XLogP4.16
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-(4-oxo-3-propylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 46921523
methyl 2-[[2-(3-butyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3583631
N-(2-ethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921933
methyl 2-[[2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 46925233
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
2-[3-[(4-methylphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3364134
N-(2-chloro-5-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921785
N-butyl-2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921378
methyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 46921960
N-(4-chloro-2-fluorophenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921743
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 46921416
N-(2-methoxyphenyl)-2-[3-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 46921397) is methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is MQENSKMZSYGYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O4S2/c1-31-22(30)16-4-2-3-5-17(16)25-19(28)13-33-23-26-18-10-11-32-20(18)21(29)27(23)12-14-6-8-15(24)9-7-14/h2-11H,12-13H2,1H3,(H,25,28).
What are the key properties of methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 483.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 46921397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).