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

C21H23ClN4O6S2 — CID 66851186

IUPACN-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCS(=O)(=O)N1CCOC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H23ClN4O6S2/c1-34(29,30)26-5-6-32-16(9-26)11-31-10-14-12-33-21-17(14)19(27)24-18(25-21)20(28)23-8-13-3-2-4-15(22)7-13/h2-4,7,12,16H,5-6,8-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyMIFOUDUFFPYNQR-UHFFFAOYSA-N
MW527.02 g/mol
LogP1.75
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851186) has the molecular formula C21H23ClN4O6S2 and a molecular weight of 527.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851186
Molecular FormulaC21H23ClN4O6S2
Molecular Weight527.02 g/mol
Exact Mass526.07
IUPAC NameN-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCS(=O)(=O)N1CCOC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H23ClN4O6S2/c1-34(29,30)26-5-6-32-16(9-26)11-31-10-14-12-33-21-17(14)19(27)24-18(25-21)20(28)23-8-13-3-2-4-15(22)7-13/h2-4,7,12,16H,5-6,8-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyMIFOUDUFFPYNQR-UHFFFAOYSA-N
XLogP1.75
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851186) is N-[(3-chlorophenyl)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-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is CS(=O)(=O)N1CCOC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is MIFOUDUFFPYNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6S2/c1-34(29,30)26-5-6-32-16(9-26)11-31-10-14-12-33-21-17(14)19(27)24-18(25-21)20(28)23-8-13-3-2-4-15(22)7-13/h2-4,7,12,16H,5-6,8-11H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 527.02 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).