1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C17H23NO5S — CID 120699708

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc3c(s2)CCOC3)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5S/c1-4-23-13-8-17(15(20)21,16(13,2)3)18-14(19)12-7-10-9-22-6-5-11(10)24-12/h7,13H,4-6,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQKHUIHRBCCYITC-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.21
Rot. Bonds5

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699708) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699708
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc3c(s2)CCOC3)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5S/c1-4-23-13-8-17(15(20)21,16(13,2)3)18-14(19)12-7-10-9-22-6-5-11(10)24-12/h7,13H,4-6,8-9H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyQKHUIHRBCCYITC-UHFFFAOYSA-N
XLogP2.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[(4-bromothiophene-2-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700420
1-[(2,5-dichlorothiophene-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700132
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120699864
3-ethoxy-2,2-dimethyl-1-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120699333
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699249
trans-(1R,3R)-3-ethoxy-2,2-dimethyl-1-(1,3-thiazole-4-carbonylamino)cyclobutane-1-carboxylic acid
CID 129402613
trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402593
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyran-2-carboxamide;hydrochloride
CID 119524124
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699708) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc3c(s2)CCOC3)(C(=O)O)C1(C)C.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is QKHUIHRBCCYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-4-23-13-8-17(15(20)21,16(13,2)3)18-14(19)12-7-10-9-22-6-5-11(10)24-12/h7,13H,4-6,8-9H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).