1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

C19H19N3O7S2 — CID 90887195

IUPAC1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1c(=O)n(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C19H19N3O7S2/c1-20-17-14(10-15(30-17)18(24)25)16(23)22(19(20)26)11-12-2-4-13(5-3-12)31(27,28)21-6-8-29-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,24,25)
InChIKeyVRYDELTVOYFMKK-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.53
Rot. Bonds5

About 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid

1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 90887195) has the molecular formula C19H19N3O7S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID90887195
Molecular FormulaC19H19N3O7S2
Molecular Weight465.51 g/mol
Exact Mass465.07
IUPAC Name1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCn1c(=O)n(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2cc(C(=O)O)sc21
InChIInChI=1S/C19H19N3O7S2/c1-20-17-14(10-15(30-17)18(24)25)16(23)22(19(20)26)11-12-2-4-13(5-3-12)31(27,28)21-6-8-29-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,24,25)
InChIKeyVRYDELTVOYFMKK-UHFFFAOYSA-N
XLogP0.53
TPSA127.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

3-benzyl-1-methyl-N-(2-morpholin-4-ylethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 91051978
N-[(3-methoxyphenyl)methyl]-1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 142851230
3-[2-(4-chlorophenyl)sulfanylethyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 90958025
1,3-dimethyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 30823832
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-one
CID 100739592
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-morpholin-4-ylsulfonylbenzamide
CID 2159279
acetyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 21266112
2,2-dimethyl-N-[2-(4-morpholin-4-ylsulfonylphenyl)ethyl]propanamide
CID 108736609
3-benzyl-6-morpholin-4-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259782
N-[(4-morpholin-4-ylsulfonylphenyl)methyl]thiophene-2-carboxamide
CID 27861900
4-[4-(3-chloropropyl)phenyl]sulfonylmorpholine
CID 28719609

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid (CID 90887195) is 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is Cn1c(=O)n(Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c2cc(C(=O)O)sc21.
What is the InChIKey of 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is VRYDELTVOYFMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S2/c1-20-17-14(10-15(30-17)18(24)25)16(23)22(19(20)26)11-12-2-4-13(5-3-12)31(27,28)21-6-8-29-9-7-21/h2-5,10H,6-9,11H2,1H3,(H,24,25).
What are the key properties of 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid?
1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90887195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).