3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C28H31FN2O4S2 — CID 167065518

IUPAC3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)Sc2cnccc2O1
InChIInChI=1S/C28H31FN2O4S2/c1-6-20-15-31(37-24-13-30-10-9-22(24)35-20)14-19-11-18(8-7-16(19)2)25(28(4,5)27(33)34)23-12-21(29)26(36-23)17(3)32/h7-13,20,25H,6,14-15H2,1-5H3,(H,33,34)/t20-,25?/m1/s1
InChIKeySZLTVBGXTAQQMM-VGOKPJQXSA-N
MW542.70 g/mol
LogP6.72
Rot. Bonds8

About 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 167065518) has the molecular formula C28H31FN2O4S2 and a molecular weight of 542.70 g/mol. Its IUPAC name is 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID167065518
Molecular FormulaC28H31FN2O4S2
Molecular Weight542.70 g/mol
Exact Mass542.17
IUPAC Name3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)Sc2cnccc2O1
InChIInChI=1S/C28H31FN2O4S2/c1-6-20-15-31(37-24-13-30-10-9-22(24)35-20)14-19-11-18(8-7-16(19)2)25(28(4,5)27(33)34)23-12-21(29)26(36-23)17(3)32/h7-13,20,25H,6,14-15H2,1-5H3,(H,33,34)/t20-,25?/m1/s1
InChIKeySZLTVBGXTAQQMM-VGOKPJQXSA-N
XLogP6.72
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 167065518) is 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc(C(c3cc(F)c(C(C)=O)s3)C(C)(C)C(=O)O)ccc2C)Sc2cnccc2O1.
What is the InChIKey of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is SZLTVBGXTAQQMM-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H31FN2O4S2/c1-6-20-15-31(37-24-13-30-10-9-22(24)35-20)14-19-11-18(8-7-16(19)2)25(28(4,5)27(33)34)23-12-21(29)26(36-23)17(3)32/h7-13,20,25H,6,14-15H2,1-5H3,(H,33,34)/t20-,25?/m1/s1.
What are the key properties of 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 542.70 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-4-fluorothiophen-2-yl)-3-[3-[[(4R)-4-ethyl-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167065518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).