4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

C25H25NO5S — CID 138671692

IUPAC4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIInChI=1S/C25H25NO5S/c1-15(17-5-7-18(8-6-17)25(28)29)26-24(27)23-20-11-12-31-14-22(20)32-21(23)13-16-3-9-19(30-2)10-4-16/h3-10,15H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyWHIVEJRXLVQUCK-HNNXBMFYSA-N
MW451.54 g/mol
LogP4.61
Rot. Bonds7

About 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138671692) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138671692
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1
InChIInChI=1S/C25H25NO5S/c1-15(17-5-7-18(8-6-17)25(28)29)26-24(27)23-20-11-12-31-14-22(20)32-21(23)13-16-3-9-19(30-2)10-4-16/h3-10,15H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyWHIVEJRXLVQUCK-HNNXBMFYSA-N
XLogP4.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138671692) is 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is COc1ccc(Cc2sc3c(c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)CCOC3)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is WHIVEJRXLVQUCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-15(17-5-7-18(8-6-17)25(28)29)26-24(27)23-20-11-12-31-14-22(20)32-21(23)13-16-3-9-19(30-2)10-4-16/h3-10,15H,11-14H2,1-2H3,(H,26,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 451.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138671692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).