2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid

C16H19NO5S — CID 164590240

IUPAC2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid
SMILESCC1(C(=O)O)Cc2sc(NC(=O)C3CCCCC3)cc2OC1=O
InChIInChI=1S/C16H19NO5S/c1-16(14(19)20)8-11-10(22-15(16)21)7-12(23-11)17-13(18)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySDSJJSQNFXMKBG-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.82
Rot. Bonds3

About 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid

2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid (PubChem CID 164590240) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid
PubChem CID164590240
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid
SMILESCC1(C(=O)O)Cc2sc(NC(=O)C3CCCCC3)cc2OC1=O
InChIInChI=1S/C16H19NO5S/c1-16(14(19)20)8-11-10(22-15(16)21)7-12(23-11)17-13(18)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,17,18)(H,19,20)
InChIKeySDSJJSQNFXMKBG-UHFFFAOYSA-N
XLogP2.82
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 150772406
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CID 143129001
3-methyl-5-[(6-oxopiperidine-3-carbonyl)amino]thiophene-2-carboxylic acid
CID 83192490
N-(2-oxo-3-propan-2-ylidene-1H-indol-5-yl)cyclohexanecarboxamide
CID 162658656
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 2055840
N-(1,3-dioxoisoindol-5-yl)cyclopentanecarboxamide
CID 17172079
N-[2-[methyl(methylsulfonyl)amino]-5-phenylphenyl]cyclohexanecarboxamide
CID 25115537
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylphenyl]cyclopentanecarboxamide
CID 168537747
N-[4-(cyclopropanecarbonylamino)phenyl]cyclohexanecarboxamide
CID 25276011

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid?
The IUPAC name of 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid (CID 164590240) is 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid is CC1(C(=O)O)Cc2sc(NC(=O)C3CCCCC3)cc2OC1=O.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid?
The InChIKey is SDSJJSQNFXMKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-16(14(19)20)8-11-10(22-15(16)21)7-12(23-11)17-13(18)9-5-3-2-4-6-9/h7,9H,2-6,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid?
2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-6-methyl-5-oxo-7H-thieno[3,2-b]pyran-6-carboxylic acid is sourced from PubChem (CID 164590240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).