2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid

C33H28N2O6S2 — CID 22276499

IUPAC2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid
SMILESN#Cc1ccc(-c2ccc(C3(CC(=O)O)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C33H28N2O6S2/c34-20-22-9-11-23(12-10-22)29-13-14-30(42-29)33(19-31(36)37)15-16-35(17-18-43(33,39)40)32(38)41-21-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-14,28H,15-19,21H2,(H,36,37)
InChIKeyDDHWHDWOECVDTJ-UHFFFAOYSA-N
MW612.73 g/mol
LogP6.03
Rot. Bonds6

About 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid

2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid (PubChem CID 22276499) has the molecular formula C33H28N2O6S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid
PubChem CID22276499
Molecular FormulaC33H28N2O6S2
Molecular Weight612.73 g/mol
Exact Mass612.14
IUPAC Name2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid
SMILESN#Cc1ccc(-c2ccc(C3(CC(=O)O)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C33H28N2O6S2/c34-20-22-9-11-23(12-10-22)29-13-14-30(42-29)33(19-31(36)37)15-16-35(17-18-43(33,39)40)32(38)41-21-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-14,28H,15-19,21H2,(H,36,37)
InChIKeyDDHWHDWOECVDTJ-UHFFFAOYSA-N
XLogP6.03
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl (7S)-7-(5-bromothiophen-2-yl)-7-[2-(oxan-2-yloxyamino)-2-oxoethyl]-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 23401999
2-[4-benzoyl-7-[5-[4-(cyanomethyl)phenyl]thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-(oxan-2-yloxy)acetamide
CID 22276902
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098
4-cyano-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 154879025
2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopropylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
CID 87977816
2-[(7S)-7-[5-(4-chlorophenyl)thiophen-2-yl]-4-(2-cyclopentylacetyl)-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
CID 87977048
4-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 165179277
9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
CID 2757965
9H-fluoren-9-ylmethyl 4-carbonochloridoyl-4-phenylpiperidine-1-carboxylate
CID 59840495
4-cyclopropyl-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167725398
2-[7-(9H-fluoren-9-ylmethoxycarbonyl)-7-azabicyclo[2.2.1]heptan-1-yl]acetic acid
CID 165478738
9H-fluoren-9-ylmethyl 2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 118275293

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid?
The IUPAC name of 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid (CID 22276499) is 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid.
What is the SMILES notation for 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid?
The canonical SMILES for 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid is N#Cc1ccc(-c2ccc(C3(CC(=O)O)CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid?
The InChIKey is DDHWHDWOECVDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O6S2/c34-20-22-9-11-23(12-10-22)29-13-14-30(42-29)33(19-31(36)37)15-16-35(17-18-43(33,39)40)32(38)41-21-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-14,28H,15-19,21H2,(H,36,37).
What are the key properties of 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid?
2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid has a molecular weight of 612.73 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[5-(4-cyanophenyl)thiophen-2-yl]-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazepan-7-yl]acetic acid is sourced from PubChem (CID 22276499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).