5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid

C17H17NO4S2 — CID 125153680

IUPAC5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2SCCc3sccc32)cc1C(=O)O
InChIInChI=1S/C17H17NO4S2/c1-22-13-3-2-10(8-12(13)17(20)21)9-18-16(19)15-11-4-6-23-14(11)5-7-24-15/h2-4,6,8,15H,5,7,9H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyVXHBLDHSCUOGSF-OAHLLOKOSA-N
MW363.46 g/mol
LogP3.10
Rot. Bonds5

About 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid

5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid (PubChem CID 125153680) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
PubChem CID125153680
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CNC(=O)[C@@H]2SCCc3sccc32)cc1C(=O)O
InChIInChI=1S/C17H17NO4S2/c1-22-13-3-2-10(8-12(13)17(20)21)9-18-16(19)15-11-4-6-23-14(11)5-7-24-15/h2-4,6,8,15H,5,7,9H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyVXHBLDHSCUOGSF-OAHLLOKOSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[[(1S,5S)-bicyclo[3.1.0]hexane-6-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124687981
2-methoxy-5-[[[(1S,2S)-2-(2-methylphenyl)cyclopropanecarbonyl]amino]methyl]benzoic acid
CID 124688311
5-[[[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688305
5-[[(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384674
(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
5-[[[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688324
2-methoxy-5-[[[(2S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 125153610
5-[[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropanecarbonyl]amino]methyl]-2-methoxybenzoic acid
CID 124688322
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
4-[[[(1R,6R)-bicyclo[4.1.0]heptane-7-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 129414926

Frequently Asked Questions

What is the IUPAC name of 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid (CID 125153680) is 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid is COc1ccc(CNC(=O)[C@@H]2SCCc3sccc32)cc1C(=O)O.
What is the InChIKey of 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
The InChIKey is VXHBLDHSCUOGSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-22-13-3-2-10(8-12(13)17(20)21)9-18-16(19)15-11-4-6-23-14(11)5-7-24-15/h2-4,6,8,15H,5,7,9H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid?
5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid has a molecular weight of 363.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(4R)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]amino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 125153680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).