2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

C16H21NO4S — CID 68775961

IUPAC2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2CCCCCC2)sc2c1CCOC2
InChIInChI=1S/C16H21NO4S/c18-14(10-5-3-1-2-4-6-10)17-15-13(16(19)20)11-7-8-21-9-12(11)22-15/h10H,1-9H2,(H,17,18)(H,19,20)
InChIKeyROCBMHLALHIPBT-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.43
Rot. Bonds3

About 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (PubChem CID 68775961) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.

Molecular Properties

Compound Name2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
PubChem CID68775961
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
SMILESO=C(O)c1c(NC(=O)C2CCCCCC2)sc2c1CCOC2
InChIInChI=1S/C16H21NO4S/c18-14(10-5-3-1-2-4-6-10)17-15-13(16(19)20)11-7-8-21-9-12(11)22-15/h10H,1-9H2,(H,17,18)(H,19,20)
InChIKeyROCBMHLALHIPBT-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2-(cyclohexanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 28861132
2-(oxolane-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69447723
2-[(3-phenylbicyclo[2.2.1]heptane-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 68906083
2-(cyclohexanecarbonylamino)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide chloride
CID 53313261
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860432
2-(hydrazinecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 69450407
2-[(6-oxopiperidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83192324
2-(2,3-dioxoaziridin-1-yl)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
CID 101372177
2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83193161
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
1-methyl-N-[3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]cyclohexane-1-carboxamide
CID 68908728
N-[3-(furan-2-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-piperidin-1-ylacetamide
CID 10474551

Frequently Asked Questions

What is the IUPAC name of 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The IUPAC name of 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid (CID 68775961) is 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid.
What is the SMILES notation for 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The canonical SMILES for 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is O=C(O)c1c(NC(=O)C2CCCCCC2)sc2c1CCOC2.
What is the InChIKey of 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
The InChIKey is ROCBMHLALHIPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-14(10-5-3-1-2-4-6-10)17-15-13(16(19)20)11-7-8-21-9-12(11)22-15/h10H,1-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid?
2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloheptanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid is sourced from PubChem (CID 68775961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).