5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C23H20FN3O4S — CID 59652251

IUPAC5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCc4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20FN3O4S/c1-30-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-16(13-32-23(19)27-20)12-31-11-14-5-7-17(24)8-6-14/h2-9,13H,10-12H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyVZRVVPSBDIALQP-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.78
Rot. Bonds8

About 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59652251) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID59652251
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCc4ccc(F)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H20FN3O4S/c1-30-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-16(13-32-23(19)27-20)12-31-11-14-5-7-17(24)8-6-14/h2-9,13H,10-12H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyVZRVVPSBDIALQP-UHFFFAOYSA-N
XLogP3.78
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((2-((3-Methoxybenzyl)carbamoyl)-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-5-yl)methoxy)methyl)benzoic acid
CID 11525848
N-(3-Methoxybenzyl)-4-Oxo-3,4-Dihydrothieno[2,3-D]pyrimidine-2-Carboxamide
CID 68738441
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652089
4-[[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 59652123
5-N-benzyl-2-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2,5-dicarboxamide
CID 59652149
5-(benzamidomethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652191
5-(benzylsulfanylmethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652211
5-(2-anilino-2-oxoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652239
N-[(3-methoxyphenyl)methyl]-5-[[4-(methylcarbamoyl)phenyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652260
N-[(3-methoxyphenyl)methyl]-4-oxo-5-[(2-phenylacetyl)amino]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652324
5-[[4-(hydroxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652363
5-[[4-(methoxymethyl)phenyl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652386

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 59652251) is 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(F)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is VZRVVPSBDIALQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-30-18-4-2-3-15(9-18)10-25-22(29)20-26-21(28)19-16(13-32-23(19)27-20)12-31-11-14-5-7-17(24)8-6-14/h2-9,13H,10-12H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59652251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).