(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid

C24H33NO5S2Si — CID 139966501

IUPAC(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid
SMILESC=C[C@@H]1c2cc([Si](C)(C)C(C)(C)C)sc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C24H33NO5S2Si/c1-8-18-19-15-21(33(6,7)24(2,3)4)31-20(19)13-14-25(22(18)23(26)27)32(28,29)17-11-9-16(30-5)10-12-17/h8-12,15,18,22H,1,13-14H2,2-7H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyMCMCXGJKQFEXTR-GCJKJVERSA-N
MW507.75 g/mol
LogP4.44
Rot. Bonds6

About (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid

(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid (PubChem CID 139966501) has the molecular formula C24H33NO5S2Si and a molecular weight of 507.75 g/mol. Its IUPAC name is (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid
PubChem CID139966501
Molecular FormulaC24H33NO5S2Si
Molecular Weight507.75 g/mol
Exact Mass507.16
IUPAC Name(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid
SMILESC=C[C@@H]1c2cc([Si](C)(C)C(C)(C)C)sc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C24H33NO5S2Si/c1-8-18-19-15-21(33(6,7)24(2,3)4)31-20(19)13-14-25(22(18)23(26)27)32(28,29)17-11-9-16(30-5)10-12-17/h8-12,15,18,22H,1,13-14H2,2-7H3,(H,26,27)/t18-,22+/m1/s1
InChIKeyMCMCXGJKQFEXTR-GCJKJVERSA-N
XLogP4.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid?
The IUPAC name of (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid (CID 139966501) is (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid.
What is the SMILES notation for (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid?
The canonical SMILES for (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid is C=C[C@@H]1c2cc([Si](C)(C)C(C)(C)C)sc2CCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid?
The InChIKey is MCMCXGJKQFEXTR-GCJKJVERSA-N. The full InChI is InChI=1S/C24H33NO5S2Si/c1-8-18-19-15-21(33(6,7)24(2,3)4)31-20(19)13-14-25(22(18)23(26)27)32(28,29)17-11-9-16(30-5)10-12-17/h8-12,15,18,22H,1,13-14H2,2-7H3,(H,26,27)/t18-,22+/m1/s1.
What are the key properties of (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid?
(4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid has a molecular weight of 507.75 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[tert-butyl(dimethyl)silyl]-4-ethenyl-6-(4-methoxyphenyl)sulfonyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-5-carboxylic acid is sourced from PubChem (CID 139966501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).