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

C22H26N4O7S2 — CID 66850936

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCC4CN(S(C)(=O)=O)CCO4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H26N4O7S2/c1-31-16-5-3-4-14(8-16)9-23-21(28)19-24-20(27)18-15(13-34-22(18)25-19)11-32-12-17-10-26(6-7-33-17)35(2,29)30/h3-5,8,13,17H,6-7,9-12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyIUGJHVVMKIBOED-UHFFFAOYSA-N
MW522.61 g/mol
LogP1.10
Rot. Bonds9

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

N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66850936) has the molecular formula C22H26N4O7S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66850936
Molecular FormulaC22H26N4O7S2
Molecular Weight522.61 g/mol
Exact Mass522.12
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3scc(COCC4CN(S(C)(=O)=O)CCO4)c3c(=O)[nH]2)c1
InChIInChI=1S/C22H26N4O7S2/c1-31-16-5-3-4-14(8-16)9-23-21(28)19-24-20(27)18-15(13-34-22(18)25-19)11-32-12-17-10-26(6-7-33-17)35(2,29)30/h3-5,8,13,17H,6-7,9-12H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyIUGJHVVMKIBOED-UHFFFAOYSA-N
XLogP1.10
TPSA139.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66850936) is N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is COc1cccc(CNC(=O)c2nc3scc(COCC4CN(S(C)(=O)=O)CCO4)c3c(=O)[nH]2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is IUGJHVVMKIBOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7S2/c1-31-16-5-3-4-14(8-16)9-23-21(28)19-24-20(27)18-15(13-34-22(18)25-19)11-32-12-17-10-26(6-7-33-17)35(2,29)30/h3-5,8,13,17H,6-7,9-12H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66850936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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