4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

C27H28FNO4S — CID 138670964

IUPAC4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CC(C)(C)OC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28FNO4S/c1-16(18-7-9-19(10-8-18)26(31)32)29-25(30)24-21-14-27(2,3)33-15-23(21)34-22(24)13-6-17-4-11-20(28)12-5-17/h4-5,7-12,16H,6,13-15H2,1-3H3,(H,29,30)(H,31,32)/t16-/m0/s1
InChIKeyBSWNEFIAQGNRNK-INIZCTEOSA-N
MW481.59 g/mol
LogP5.71
Rot. Bonds7

About 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 138670964) has the molecular formula C27H28FNO4S and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID138670964
Molecular FormulaC27H28FNO4S
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CC(C)(C)OC2)c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28FNO4S/c1-16(18-7-9-19(10-8-18)26(31)32)29-25(30)24-21-14-27(2,3)33-15-23(21)34-22(24)13-6-17-4-11-20(28)12-5-17/h4-5,7-12,16H,6,13-15H2,1-3H3,(H,29,30)(H,31,32)/t16-/m0/s1
InChIKeyBSWNEFIAQGNRNK-INIZCTEOSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid (CID 138670964) is 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(CCc2ccc(F)cc2)sc2c1CC(C)(C)OC2)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BSWNEFIAQGNRNK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28FNO4S/c1-16(18-7-9-19(10-8-18)26(31)32)29-25(30)24-21-14-27(2,3)33-15-23(21)34-22(24)13-6-17-4-11-20(28)12-5-17/h4-5,7-12,16H,6,13-15H2,1-3H3,(H,29,30)(H,31,32)/t16-/m0/s1.
What are the key properties of 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 481.59 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 138670964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).