2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid

C15H19NO5S — CID 22318062

IUPAC2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-13-4-2-12(3-5-13)16(10-14(17)18)15(19)11-6-8-22(20)9-7-11/h2-5,11H,6-10H2,1H3,(H,17,18)
InChIKeyMUDVCSNRSUIJMC-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.27
Rot. Bonds5

About 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid

2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid (PubChem CID 22318062) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid
PubChem CID22318062
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid
SMILESCOc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-13-4-2-12(3-5-13)16(10-14(17)18)15(19)11-6-8-22(20)9-7-11/h2-5,11H,6-10H2,1H3,(H,17,18)
InChIKeyMUDVCSNRSUIJMC-UHFFFAOYSA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 20871784
2-[N-(cyclopropanecarbonyl)-4-fluoroanilino]acetic acid
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2-[N-(2,2-dimethylpropanoyl)-4-methoxyanilino]acetic acid
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2-(N-butanoyl-4-methoxyanilino)acetic acid
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2-[4-chloro-N-(cycloheptanecarbonyl)anilino]acetic acid
CID 62586659
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-[4-chloro-N-(piperidine-4-carbonyl)anilino]acetic acid
CID 61161669
2-[carboxymethyl-[(4-methoxyphenyl)-methylcarbamoyl]amino]acetic acid
CID 63644464
N-(anthracen-9-ylmethyl)-N-(4-methoxyphenyl)cyclobutanecarboxamide
CID 42697707
2-[N-(cyclohex-3-ene-1-carbonyl)-4-methylanilino]acetic acid
CID 60832118
2-(N-(1,1-dioxothiolane-3-carbonyl)-4-methylanilino)acetic acid
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CID 90350135
CID 90350135

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid?
The IUPAC name of 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid (CID 22318062) is 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid?
The canonical SMILES for 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid is COc1ccc(N(CC(=O)O)C(=O)C2CCS(=O)CC2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid?
The InChIKey is MUDVCSNRSUIJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-13-4-2-12(3-5-13)16(10-14(17)18)15(19)11-6-8-22(20)9-7-11/h2-5,11H,6-10H2,1H3,(H,17,18).
What are the key properties of 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid?
2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid has a molecular weight of 325.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(1-oxothiane-4-carbonyl)anilino)acetic acid is sourced from PubChem (CID 22318062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).