4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid

C17H17NO3S2 — CID 119168889

IUPAC4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2SCCc3sccc32)cc1
InChIInChI=1S/C17H17NO3S2/c19-16(15-13-6-9-22-14(13)7-10-23-15)18-8-5-11-1-3-12(4-2-11)17(20)21/h1-4,6,9,15H,5,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyXHJMWTXEROOLGZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.14
Rot. Bonds5

About 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid

4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid (PubChem CID 119168889) has the molecular formula C17H17NO3S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid
PubChem CID119168889
Molecular FormulaC17H17NO3S2
Molecular Weight347.46 g/mol
Exact Mass347.06
IUPAC Name4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)C2SCCc3sccc32)cc1
InChIInChI=1S/C17H17NO3S2/c19-16(15-13-6-9-22-14(13)7-10-23-15)18-8-5-11-1-3-12(4-2-11)17(20)21/h1-4,6,9,15H,5,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyXHJMWTXEROOLGZ-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)butanoic acid
CID 119171053
N-[2-(2H-tetrazol-5-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 166311950
5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125153680
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-2-phenylpropanoic acid
CID 119254980
N-[(1-hydroxycyclohexyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 111485874
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)-3-phenylpropanoic acid
CID 119367191
N-[(2R)-2-(ethylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 120653389
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
4-[2-(piperidine-4-carbonylamino)ethyl]benzoic acid
CID 61161224
(4S)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 99812045
N-(1-amino-2,3-dimethylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide;hydrochloride
CID 119608602
4-[2-[(3-bromothiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 62032969

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid?
The IUPAC name of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid (CID 119168889) is 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)C2SCCc3sccc32)cc1.
What is the InChIKey of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid?
The InChIKey is XHJMWTXEROOLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S2/c19-16(15-13-6-9-22-14(13)7-10-23-15)18-8-5-11-1-3-12(4-2-11)17(20)21/h1-4,6,9,15H,5,7-8,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid?
4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid has a molecular weight of 347.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonylamino)ethyl]benzoic acid is sourced from PubChem (CID 119168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).