(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid

C17H15N3O6S — CID 58843137

IUPAC(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(/C=C\C(=O)O)c3cnc(OC)nc32)cc1
InChIInChI=1S/C17H15N3O6S/c1-25-12-4-6-13(7-5-12)27(23,24)20-10-11(3-8-15(21)22)14-9-18-17(26-2)19-16(14)20/h3-10H,1-2H3,(H,21,22)/b8-3-
InChIKeyGMRLKJHUVNUGHS-BAQGIRSFSA-N
MW389.39 g/mol
LogP1.78
Rot. Bonds6

About (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid

(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 58843137) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
PubChem CID58843137
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(/C=C\C(=O)O)c3cnc(OC)nc32)cc1
InChIInChI=1S/C17H15N3O6S/c1-25-12-4-6-13(7-5-12)27(23,24)20-10-11(3-8-15(21)22)14-9-18-17(26-2)19-16(14)20/h3-10H,1-2H3,(H,21,22)/b8-3-
InChIKeyGMRLKJHUVNUGHS-BAQGIRSFSA-N
XLogP1.78
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
CID 18450061
(E)-3-[1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 140775758
3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoic acid
CID 688431
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
CID 69129935
CID 69129935
3-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123874793
(E)-3-[6-methoxy-3-(4-methoxyphenyl)sulfonyl-3H-inden-1-yl]prop-2-enoic acid
CID 58903040
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-[1-(4-fluorophenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 123264890

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid (CID 58843137) is (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid is COc1ccc(S(=O)(=O)n2cc(/C=C\C(=O)O)c3cnc(OC)nc32)cc1.
What is the InChIKey of (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is GMRLKJHUVNUGHS-BAQGIRSFSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-25-12-4-6-13(7-5-12)27(23,24)20-10-11(3-8-15(21)22)14-9-18-17(26-2)19-16(14)20/h3-10H,1-2H3,(H,21,22)/b8-3-.
What are the key properties of (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid?
(Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 389.39 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-methoxy-7-(4-methoxyphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58843137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).